ChemFOnt: Showing chemical card for (4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid (CFc000164102)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:30 UTC

Chemfont ID

CFc000164102

Molecule Identification

Common Name

(4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid

Definition

(4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4E)-3-Methyl-5-{3-methyl-3-[(e)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoate	Generator

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Weight

318.457

Monoisotopic Molecular Weight

318.219494826

IUPAC Name

(4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid

Traditional Name

(4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(C)CC(O)=O)=C(\[H])C1OC1(C)C(\[H])=C(/[H])C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C20H30O3/c1-14(13-18(21)22)8-9-17-20(5,23-17)12-10-16-15(2)7-6-11-19(16,3)4/h8-10,12,14,17H,6-7,11,13H2,1-5H3,(H,21,22)/b9-8+,12-10+

InChI Key

AIBYQASDAHECAJ-CDKJVOIVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Megastigmane sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Ionone derivative
Medium-chain fatty acid
Branched fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0086 g/L	ALOGPS
logP	5.18	ALOGPS
logP	4.47	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.42 m³·mol⁻¹	ChemAxon
Polarizability	37.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0183812

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid (CFc000164102)

MOL for CFc000164102 ((4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid)

3D MOL for CFc000164102 ((4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid)

3D SDF for CFc000164102 ((4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid)

3D-SDF for CFc000164102 ((4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid)

PDB for CFc000164102 ((4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid)

3D PDB for CFc000164102 ((4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid)

SMILES for CFc000164102 ((4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid)

INCHI for CFc000164102 ((4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid)

Structure for CFc000164102 ((4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid)

3D Structure for CFc000164102 ((4E)-3-methyl-5-{3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethenyl]oxiran-2-yl}pent-4-enoic acid)