ChemFOnt: Showing chemical card for (6Z)-hexadec-6-enoic acid (CFc000320392)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:38 UTC

Chemfont ID

CFc000320392

Molecule Identification

Common Name

(6Z)-hexadec-6-enoic acid

Definition

Sapienic acid, also known as 16:1omega10 or 6Z-hexadecenoate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Sapienic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
16:1Omega10	ChEBI
6Z-Hexadecenoic acid	ChEBI
cis-6-Hexadecenoic acid	ChEBI
6Z-Hexadecenoate	Generator
cis-6-Hexadecenoate	Generator
Sapienate	Generator
(Z)-6-Hexadecenoic acid	MeSH
delta(6)-Hexadecenoic acid	MeSH

Chemical Formula

C₁₆H₃₀O₂

Average Molecular Weight

254.414

Monoisotopic Molecular Weight

254.224580206

IUPAC Name

(6Z)-hexadec-6-enoic acid

Traditional Name

sapienic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC\C=C/CCCCC(O)=O

InChI Identifier

InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/b11-10-

InChI Key

NNNVXFKZMRGJPM-KHPPLWFESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hexadecenoic acid (CHEBI:76244 )
Unsaturated fatty acids (LMFA01030267 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00042 g/L	ALOGPS
logP	6.77	ALOGPS
logP	5.89	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	78.2 m³·mol⁻¹	ChemAxon
Polarizability	32.83 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4471844

KEGG Compound ID

Not Available

BioCyc ID

CPD-14393

BiGG ID

Not Available

Wikipedia Link

Sapienic_acid

METLIN ID

Not Available

PubChem Compound

5312419

PDB ID

Not Available

ChEBI ID

76244

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (6Z)-hexadec-6-enoic acid (CFc000320392)

MOL for CFc000320392 ((6Z)-hexadec-6-enoic acid)

3D MOL for CFc000320392 ((6Z)-hexadec-6-enoic acid)

3D SDF for CFc000320392 ((6Z)-hexadec-6-enoic acid)

3D-SDF for CFc000320392 ((6Z)-hexadec-6-enoic acid)

PDB for CFc000320392 ((6Z)-hexadec-6-enoic acid)

3D PDB for CFc000320392 ((6Z)-hexadec-6-enoic acid)

SMILES for CFc000320392 ((6Z)-hexadec-6-enoic acid)

INCHI for CFc000320392 ((6Z)-hexadec-6-enoic acid)

Structure for CFc000320392 ((6Z)-hexadec-6-enoic acid)

3D Structure for CFc000320392 ((6Z)-hexadec-6-enoic acid)