ChemFOnt: Showing chemical card for (E)-2-Ethyl heptenoate (CFc000040310)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:44 UTC

Chemfont ID

CFc000040310

Molecule Identification

Common Name

(E)-2-Ethyl heptenoate

Definition

(E)-2-Ethyl heptenoate belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-2-Ethyl heptenoic acid	Generator
Ethyl (2E)-hept-2-enoic acid	Generator

Chemical Formula

C₉H₁₆O₂

Average Molecular Weight

156.2221

Monoisotopic Molecular Weight

156.115029756

IUPAC Name

ethyl (2E)-hept-2-enoate

Traditional Name

ethyl (2E)-hept-2-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCC)=C(\[H])C(=O)OCC

InChI Identifier

InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3/b8-7+

InChI Key

CYLQPOIZDBIXFP-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059840)

Source

Exogenous

Exogenous (HMDB: HMDB0059840)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.99	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	46.29 m³·mol⁻¹	ChemAxon
Polarizability	18.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059840

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

5358363

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (E)-2-Ethyl heptenoate (CFc000040310)

MOL for CFc000040310 ((E)-2-Ethyl heptenoate)

3D MOL for CFc000040310 ((E)-2-Ethyl heptenoate)

3D SDF for CFc000040310 ((E)-2-Ethyl heptenoate)

3D-SDF for CFc000040310 ((E)-2-Ethyl heptenoate)

PDB for CFc000040310 ((E)-2-Ethyl heptenoate)

3D PDB for CFc000040310 ((E)-2-Ethyl heptenoate)

SMILES for CFc000040310 ((E)-2-Ethyl heptenoate)

INCHI for CFc000040310 ((E)-2-Ethyl heptenoate)

Structure for CFc000040310 ((E)-2-Ethyl heptenoate)

3D Structure for CFc000040310 ((E)-2-Ethyl heptenoate)