ChemFOnt: Showing chemical card for (2E)-7-hydroxyhept-2-enoic acid (CFc000147155)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:13 UTC

Chemfont ID

CFc000147155

Molecule Identification

Common Name

(2E)-7-hydroxyhept-2-enoic acid

Definition

(2E)-7-hydroxyhept-2-enoic acid, also known as 7-hydroxy-trans-2-heptenoic acid, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review a significant number of articles have been published on (2E)-7-hydroxyhept-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Hydroxy-trans-2-heptenoic acid	ChEBI
7-Hydroxy-trans-2-heptenoate	Generator
(2E)-7-Hydroxyhept-2-enoate	Generator

Chemical Formula

C₇H₁₂O₃

Average Molecular Weight

144.17

Monoisotopic Molecular Weight

144.078644246

IUPAC Name

(2E)-7-hydroxyhept-2-enoic acid

Traditional Name

(2E)-7-hydroxyhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h3,5,8H,1-2,4,6H2,(H,9,10)/b5-3+

InChI Key

DJIWUWVCLSPORR-HWKANZROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Straight chain fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monounsaturated fatty acid (CHEBI:79161 )
alpha,beta-unsaturated monocarboxylic acid (CHEBI:79161 )
medium-chain fatty acid (CHEBI:79161 )
straight-chain fatty acid (CHEBI:79161 )
omega-hydroxy fatty acid (CHEBI:79161 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.36 g/L	ALOGPS
logP	0.94	ALOGPS
logP	0.82	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	4.86	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	38.7 m³·mol⁻¹	ChemAxon
Polarizability	15.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0166747

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27017225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12641016

PDB ID

Not Available

ChEBI ID

79161

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E)-7-hydroxyhept-2-enoic acid (CFc000147155)

MOL for CFc000147155 ((2E)-7-hydroxyhept-2-enoic acid)

3D MOL for CFc000147155 ((2E)-7-hydroxyhept-2-enoic acid)

3D SDF for CFc000147155 ((2E)-7-hydroxyhept-2-enoic acid)

3D-SDF for CFc000147155 ((2E)-7-hydroxyhept-2-enoic acid)

PDB for CFc000147155 ((2E)-7-hydroxyhept-2-enoic acid)

3D PDB for CFc000147155 ((2E)-7-hydroxyhept-2-enoic acid)

SMILES for CFc000147155 ((2E)-7-hydroxyhept-2-enoic acid)

INCHI for CFc000147155 ((2E)-7-hydroxyhept-2-enoic acid)

Structure for CFc000147155 ((2E)-7-hydroxyhept-2-enoic acid)

3D Structure for CFc000147155 ((2E)-7-hydroxyhept-2-enoic acid)