12,17-dimethyloctadecanoic acid

C20H40O2 — CID 123475021

IUPAC12,17-dimethyloctadecanoic acid
SMILESCC(C)CCCCC(C)CCCCCCCCCCC(=O)O
InChIInChI=1S/C20H40O2/c1-18(2)14-12-13-16-19(3)15-10-8-6-4-5-7-9-11-17-20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)
InChIKeyPWMANHFLJHZJJA-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.82
Rot. Bonds16

About 12,17-dimethyloctadecanoic acid

12,17-dimethyloctadecanoic acid (PubChem CID 123475021) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 12,17-dimethyloctadecanoic acid.

Molecular Properties

Compound Name12,17-dimethyloctadecanoic acid
PubChem CID123475021
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name12,17-dimethyloctadecanoic acid
SMILESCC(C)CCCCC(C)CCCCCCCCCCC(=O)O
InChIInChI=1S/C20H40O2/c1-18(2)14-12-13-16-19(3)15-10-8-6-4-5-7-9-11-17-20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)
InChIKeyPWMANHFLJHZJJA-UHFFFAOYSA-N
XLogP6.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 12,17-dimethyloctadecanoic 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

8,12-dimethyltridecanoic acid
CID 101005175
11,15-dimethylhexadecanoic acid
CID 5282701
19-methylheptatriacontanedioic acid
CID 141009772
16-methylheptadecanoic acid
CID 87200881
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
λ2-plumbane;6-methylheptanoic acid
CID 175289081
6-methylheptanoic acid;vanadium
CID 174623955
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
4-methylhexadecanedioic acid;dihydrochloride
CID 89463142

Frequently Asked Questions

What is the IUPAC name of 12,17-dimethyloctadecanoic acid?
The IUPAC name of 12,17-dimethyloctadecanoic acid (CID 123475021) is 12,17-dimethyloctadecanoic acid.
What is the SMILES notation for 12,17-dimethyloctadecanoic acid?
The canonical SMILES for 12,17-dimethyloctadecanoic acid is CC(C)CCCCC(C)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12,17-dimethyloctadecanoic acid?
The InChIKey is PWMANHFLJHZJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-18(2)14-12-13-16-19(3)15-10-8-6-4-5-7-9-11-17-20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22).
What are the key properties of 12,17-dimethyloctadecanoic acid?
12,17-dimethyloctadecanoic acid has a molecular weight of 312.54 g/mol, XLogP of 6.82, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,17-dimethyloctadecanoic acid is sourced from PubChem (CID 123475021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).