ChemFOnt: Showing chemical card for 4-(hydroxymethyl)-8-methylnonanoic acid (CFc000164215)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:42 UTC

Chemfont ID

CFc000164215

Molecule Identification

Common Name

4-(hydroxymethyl)-8-methylnonanoic acid

Definition

4-(hydroxymethyl)-8-methylnonanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 4-(hydroxymethyl)-8-methylnonanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Hydroxymethyl)-8-methylnonanoate	Generator

Chemical Formula

C₁₁H₂₂O₃

Average Molecular Weight

202.294

Monoisotopic Molecular Weight

202.156894568

IUPAC Name

4-(hydroxymethyl)-8-methylnonanoic acid

Traditional Name

4-(hydroxymethyl)-8-methylnonanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(CO)CCC(O)=O

InChI Identifier

InChI=1S/C11H22O3/c1-9(2)4-3-5-10(8-12)6-7-11(13)14/h9-10,12H,3-8H2,1-2H3,(H,13,14)

InChI Key

ZVGLEMNQHFFSAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Branched fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	0.65 g/L	ALOGPS
logP	2.61	ALOGPS
logP	2.36	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	5.03	ChemAxon
pKa (Strongest Basic)	-1.6	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	8	ChemAxon
Refractivity	55.83 m³·mol⁻¹	ChemAxon
Polarizability	24.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0183926

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(hydroxymethyl)-8-methylnonanoic acid (CFc000164215)

MOL for CFc000164215 (4-(hydroxymethyl)-8-methylnonanoic acid)

3D MOL for CFc000164215 (4-(hydroxymethyl)-8-methylnonanoic acid)

3D SDF for CFc000164215 (4-(hydroxymethyl)-8-methylnonanoic acid)

3D-SDF for CFc000164215 (4-(hydroxymethyl)-8-methylnonanoic acid)

PDB for CFc000164215 (4-(hydroxymethyl)-8-methylnonanoic acid)

3D PDB for CFc000164215 (4-(hydroxymethyl)-8-methylnonanoic acid)

SMILES for CFc000164215 (4-(hydroxymethyl)-8-methylnonanoic acid)

INCHI for CFc000164215 (4-(hydroxymethyl)-8-methylnonanoic acid)

Structure for CFc000164215 (4-(hydroxymethyl)-8-methylnonanoic acid)

3D Structure for CFc000164215 (4-(hydroxymethyl)-8-methylnonanoic acid)