ChemFOnt: Showing chemical card for 11-hydroxyheptadecanoic acid (CFc000320426)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:41 UTC

Chemfont ID

CFc000320426

Molecule Identification

Common Name

11-hydroxyheptadecanoic acid

Definition

11-Hydroxyheptadecanoic acid 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. 11-Hydroxyheptadecanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
11-Hydroxyheptadecanoate	Generator

Chemical Formula

C₁₇H₃₄O₃

Average Molecular Weight

286.456

Monoisotopic Molecular Weight

286.250794955

IUPAC Name

11-hydroxyheptadecanoic acid

Traditional Name

11-hydroxyheptadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(O)CCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C17H34O3/c1-2-3-4-10-13-16(18)14-11-8-6-5-7-9-12-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)

InChI Key

QSGIINWYDRDLGB-UHFFFAOYSA-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
Methyl-branched fatty acid
Hydroxy fatty acid
Branched fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0059 g/L	ALOGPS
logP	6.05	ALOGPS
logP	5.31	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.3	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	15	ChemAxon
Refractivity	83.35 m³·mol⁻¹	ChemAxon
Polarizability	37.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

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

14454552

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 11-hydroxyheptadecanoic acid (CFc000320426)

MOL for CFc000320426 (11-hydroxyheptadecanoic acid)

3D MOL for CFc000320426 (11-hydroxyheptadecanoic acid)

3D SDF for CFc000320426 (11-hydroxyheptadecanoic acid)

3D-SDF for CFc000320426 (11-hydroxyheptadecanoic acid)

PDB for CFc000320426 (11-hydroxyheptadecanoic acid)

3D PDB for CFc000320426 (11-hydroxyheptadecanoic acid)

SMILES for CFc000320426 (11-hydroxyheptadecanoic acid)

INCHI for CFc000320426 (11-hydroxyheptadecanoic acid)

Structure for CFc000320426 (11-hydroxyheptadecanoic acid)

3D Structure for CFc000320426 (11-hydroxyheptadecanoic acid)