ChemFOnt: Showing chemical card for (2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid (CFc000159811)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:47:59 UTC

Chemfont ID

CFc000159811

Molecule Identification

Common Name

(2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid

Definition

SCHEMBL1012833 belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain. Based on a literature review very few articles have been published on SCHEMBL1012833.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O₃

Average Molecular Weight

184.235

Monoisotopic Molecular Weight

184.109944375

IUPAC Name

(2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid

Traditional Name

(2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C(O)=O)C1OC1CCCCC

InChI Identifier

InChI=1S/C10H16O3/c1-2-3-4-5-8-9(13-8)6-7-10(11)12/h6-9H,2-5H2,1H3,(H,11,12)/b7-6+

InChI Key

RYRZQLHWNCYSOF-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Epoxy fatty acids

Alternative Parents

Substituents

Epoxy fatty acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.92 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.44	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	-4.2	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	49.94 m³·mol⁻¹	ChemAxon
Polarizability	20.77 Å³	ChemAxon
Number of Rings	1	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

HMDB0179403

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

87187485

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid (CFc000159811)

MOL for CFc000159811 ((2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid)

3D MOL for CFc000159811 ((2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid)

3D SDF for CFc000159811 ((2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid)

3D-SDF for CFc000159811 ((2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid)

PDB for CFc000159811 ((2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid)

3D PDB for CFc000159811 ((2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid)

SMILES for CFc000159811 ((2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid)

INCHI for CFc000159811 ((2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid)

Structure for CFc000159811 ((2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid)

3D Structure for CFc000159811 ((2E)-3-(3-pentyloxiran-2-yl)prop-2-enoic acid)