ChemFOnt: Showing chemical card for 7-Hexadecenoic acid, methyl ester (CFc000042273)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:42 UTC

Chemfont ID

CFc000042273

Molecule Identification

Common Name

7-Hexadecenoic acid, methyl ester

Definition

7-Hexadecenoic acid, methyl ester belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Hexadecenoate, methyl ester	Generator

Chemical Formula

C₁₇H₃₂O₂

Average Molecular Weight

268.4348

Monoisotopic Molecular Weight

268.240230268

IUPAC Name

methyl (7Z)-hexadec-7-enoate

Traditional Name

methyl (7Z)-hexadec-7-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCC(=O)OC

InChI Identifier

InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h10-11H,3-9,12-16H2,1-2H3/b11-10-

InChI Key

FXCDESKKWMGGON-KHPPLWFESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl 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

Wax monoesters (LMFA07010496 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0061858)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.4e-05 g/L	ALOGPS
logP	6.86	ALOGPS
logP	6.04	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-7	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	14	ChemAxon
Refractivity	82.97 m³·mol⁻¹	ChemAxon
Polarizability	34.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0061858

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

14029831

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-Hexadecenoic acid, methyl ester (CFc000042273)

MOL for CFc000042273 (7-Hexadecenoic acid, methyl ester)

3D MOL for CFc000042273 (7-Hexadecenoic acid, methyl ester)

3D SDF for CFc000042273 (7-Hexadecenoic acid, methyl ester)

3D-SDF for CFc000042273 (7-Hexadecenoic acid, methyl ester)

PDB for CFc000042273 (7-Hexadecenoic acid, methyl ester)

3D PDB for CFc000042273 (7-Hexadecenoic acid, methyl ester)

SMILES for CFc000042273 (7-Hexadecenoic acid, methyl ester)

INCHI for CFc000042273 (7-Hexadecenoic acid, methyl ester)

Structure for CFc000042273 (7-Hexadecenoic acid, methyl ester)

3D Structure for CFc000042273 (7-Hexadecenoic acid, methyl ester)