ChemFOnt: Showing chemical card for 10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid (CFc000155876)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:41:31 UTC

Chemfont ID

CFc000155876

Molecule Identification

Common Name

10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid

Definition

10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on 10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-(Hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoate	Generator

Chemical Formula

C₁₉H₃₆O₃

Average Molecular Weight

312.494

Monoisotopic Molecular Weight

312.266445019

IUPAC Name

10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid

Traditional Name

10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H36O3/c1-15(2)8-5-12-18(14-20)13-7-10-16(3)9-6-11-17(4)19(21)22/h15-16,18,20H,4-14H2,1-3H3,(H,21,22)

InChI Key

KOUKYUPRQCDPFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Long-chain fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Unsaturated 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	0.0022 g/L	ALOGPS
logP	5.44	ALOGPS
logP	5.77	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	5.07	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	14	ChemAxon
Refractivity	92.36 m³·mol⁻¹	ChemAxon
Polarizability	39.39 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

HMDB0175468

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 10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid (CFc000155876)

MOL for CFc000155876 (10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid)

3D MOL for CFc000155876 (10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid)

3D SDF for CFc000155876 (10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid)

3D-SDF for CFc000155876 (10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid)

PDB for CFc000155876 (10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid)

3D PDB for CFc000155876 (10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid)

SMILES for CFc000155876 (10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid)

INCHI for CFc000155876 (10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid)

Structure for CFc000155876 (10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid)

3D Structure for CFc000155876 (10-(hydroxymethyl)-6,14-dimethyl-2-methylidenepentadecanoic acid)