13-methylicosane-1,2-diol

C21H44O2 — CID 42607321

IUPAC13-methylicosane-1,2-diol
SMILESCCCCCCCC(C)CCCCCCCCCCC(O)CO
InChIInChI=1S/C21H44O2/c1-3-4-5-10-13-16-20(2)17-14-11-8-6-7-9-12-15-18-21(23)19-22/h20-23H,3-19H2,1-2H3
InChIKeyHLXVHSPYYLVOJR-UHFFFAOYSA-N
MW328.58 g/mol
LogP6.24
Rot. Bonds18

About 13-methylicosane-1,2-diol

13-methylicosane-1,2-diol (PubChem CID 42607321) has the molecular formula C21H44O2 and a molecular weight of 328.58 g/mol. Its IUPAC name is 13-methylicosane-1,2-diol.

Molecular Properties

Compound Name13-methylicosane-1,2-diol
PubChem CID42607321
Molecular FormulaC21H44O2
Molecular Weight328.58 g/mol
Exact Mass328.33
IUPAC Name13-methylicosane-1,2-diol
SMILESCCCCCCCC(C)CCCCCCCCCCC(O)CO
InChIInChI=1S/C21H44O2/c1-3-4-5-10-13-16-20(2)17-14-11-8-6-7-9-12-15-18-21(23)19-22/h20-23H,3-19H2,1-2H3
InChIKeyHLXVHSPYYLVOJR-UHFFFAOYSA-N
XLogP6.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-methylicosane-1,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-methylicosane-1,2-diol?
The IUPAC name of 13-methylicosane-1,2-diol (CID 42607321) is 13-methylicosane-1,2-diol.
What is the SMILES notation for 13-methylicosane-1,2-diol?
The canonical SMILES for 13-methylicosane-1,2-diol is CCCCCCCC(C)CCCCCCCCCCC(O)CO.
What is the InChIKey of 13-methylicosane-1,2-diol?
The InChIKey is HLXVHSPYYLVOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O2/c1-3-4-5-10-13-16-20(2)17-14-11-8-6-7-9-12-15-18-21(23)19-22/h20-23H,3-19H2,1-2H3.
What are the key properties of 13-methylicosane-1,2-diol?
13-methylicosane-1,2-diol has a molecular weight of 328.58 g/mol, XLogP of 6.24, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methylicosane-1,2-diol is sourced from PubChem (CID 42607321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).