ChemFOnt: Showing chemical card for 3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid (CFc000128353)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:43 UTC

Chemfont ID

CFc000128353

Molecule Identification

Common Name

3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid

Definition

3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review very few articles have been published on 3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[5-(3,7-Dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylate	Generator

Chemical Formula

C₁₉H₂₄O₅

Average Molecular Weight

332.396

Monoisotopic Molecular Weight

332.162373873

IUPAC Name

3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid

Traditional Name

3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCC1=CC(C2OC2C(O)=O)=C(O)C=C1O

InChI Identifier

InChI=1S/C19H24O5/c1-11(2)5-4-6-12(3)7-8-13-9-14(16(21)10-15(13)20)17-18(24-17)19(22)23/h5,7,9-10,17-18,20-21H,4,6,8H2,1-3H3,(H,22,23)

InChI Key

VLYWZGASPICABR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147944)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	3.58	ALOGPS
logP	4.21	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.16 m³·mol⁻¹	ChemAxon
Polarizability	36.36 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

HMDB0147944

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 3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid (CFc000128353)

MOL for CFc000128353 (3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid)

3D MOL for CFc000128353 (3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid)

3D SDF for CFc000128353 (3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid)

3D-SDF for CFc000128353 (3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid)

PDB for CFc000128353 (3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid)

3D PDB for CFc000128353 (3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid)

SMILES for CFc000128353 (3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid)

INCHI for CFc000128353 (3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid)

Structure for CFc000128353 (3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid)

3D Structure for CFc000128353 (3-[5-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl]oxirane-2-carboxylic acid)