12-methylicosanoic acid

C21H42O2 — CID 15736271

IUPAC12-methylicosanoic acid
SMILESCCCCCCCCC(C)CCCCCCCCCCC(=O)O
InChIInChI=1S/C21H42O2/c1-3-4-5-6-11-14-17-20(2)18-15-12-9-7-8-10-13-16-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)
InChIKeyJVVZDRRHSOSMPH-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.36
Rot. Bonds18

About 12-methylicosanoic acid

12-methylicosanoic acid (PubChem CID 15736271) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 12-methylicosanoic acid.

Molecular Properties

Compound Name12-methylicosanoic acid
PubChem CID15736271
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name12-methylicosanoic acid
SMILESCCCCCCCCC(C)CCCCCCCCCCC(=O)O
InChIInChI=1S/C21H42O2/c1-3-4-5-6-11-14-17-20(2)18-15-12-9-7-8-10-13-16-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)
InChIKeyJVVZDRRHSOSMPH-UHFFFAOYSA-N
XLogP7.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 12-methylicosanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
(6S)-6-methyltetradecanoic acid
CID 95858653
9-methylpentadecanoic acid
CID 22251894
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299
ethane-1,2-diol;12-methyloctadecanoic acid
CID 174615141
8-hydroxypentadecanoic acid;11-methylhenicosane
CID 175544525
4-methyloctanoic acid;nonanoic acid
CID 161166549
4-methyltetradecanoic acid
CID 23454322

Frequently Asked Questions

What is the IUPAC name of 12-methylicosanoic acid?
The IUPAC name of 12-methylicosanoic acid (CID 15736271) is 12-methylicosanoic acid.
What is the SMILES notation for 12-methylicosanoic acid?
The canonical SMILES for 12-methylicosanoic acid is CCCCCCCCC(C)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-methylicosanoic acid?
The InChIKey is JVVZDRRHSOSMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-3-4-5-6-11-14-17-20(2)18-15-12-9-7-8-10-13-16-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23).
What are the key properties of 12-methylicosanoic acid?
12-methylicosanoic acid has a molecular weight of 326.57 g/mol, XLogP of 7.36, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methylicosanoic acid is sourced from PubChem (CID 15736271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).