ChemFOnt: Showing chemical card for 4-hydroxy-4-methylnonanoic acid (CFc000160993)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:49:55 UTC

Chemfont ID

CFc000160993

Molecule Identification

Common Name

4-hydroxy-4-methylnonanoic acid

Definition

AKOS019123491 belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. AKOS019123491 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₂₀O₃

Average Molecular Weight

188.267

Monoisotopic Molecular Weight

188.141244504

IUPAC Name

4-hydroxy-4-methylnonanoic acid

Traditional Name

4-hydroxy-4-methylnonanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(C)(O)CCC(O)=O

InChI Identifier

InChI=1S/C10H20O3/c1-3-4-5-7-10(2,13)8-6-9(11)12/h13H,3-8H2,1-2H3,(H,11,12)

InChI Key

WRQPALMKMIETAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Tertiary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	2.08 g/L	ALOGPS
logP	2.11	ALOGPS
logP	2.04	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.98	ChemAxon
pKa (Strongest Basic)	-2.8	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	7	ChemAxon
Refractivity	51.18 m³·mol⁻¹	ChemAxon
Polarizability	21.89 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

HMDB0180585

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

80558662

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy-4-methylnonanoic acid (CFc000160993)

MOL for CFc000160993 (4-hydroxy-4-methylnonanoic acid)

3D MOL for CFc000160993 (4-hydroxy-4-methylnonanoic acid)

3D SDF for CFc000160993 (4-hydroxy-4-methylnonanoic acid)

3D-SDF for CFc000160993 (4-hydroxy-4-methylnonanoic acid)

PDB for CFc000160993 (4-hydroxy-4-methylnonanoic acid)

3D PDB for CFc000160993 (4-hydroxy-4-methylnonanoic acid)

SMILES for CFc000160993 (4-hydroxy-4-methylnonanoic acid)

INCHI for CFc000160993 (4-hydroxy-4-methylnonanoic acid)

Structure for CFc000160993 (4-hydroxy-4-methylnonanoic acid)

3D Structure for CFc000160993 (4-hydroxy-4-methylnonanoic acid)