5-methylicosane

C21H44 — CID 527472

IUPAC5-methylicosane
SMILESCCCCCCCCCCCCCCCC(C)CCCC
InChIInChI=1S/C21H44/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-20-21(3)19-7-5-2/h21H,4-20H2,1-3H3
InChIKeyOMHXNNUVVIXQOZ-UHFFFAOYSA-N
MW296.58 g/mol
LogP8.29
Rot. Bonds17

About 5-methylicosane

5-methylicosane (PubChem CID 527472) has the molecular formula C21H44 and a molecular weight of 296.58 g/mol. Its IUPAC name is 5-methylicosane.

Molecular Properties

Compound Name5-methylicosane
PubChem CID527472
Molecular FormulaC21H44
Molecular Weight296.58 g/mol
Exact Mass296.34
IUPAC Name5-methylicosane
SMILESCCCCCCCCCCCCCCCC(C)CCCC
InChIInChI=1S/C21H44/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-20-21(3)19-7-5-2/h21H,4-20H2,1-3H3
InChIKeyOMHXNNUVVIXQOZ-UHFFFAOYSA-N
XLogP8.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.58
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-methylicosane 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

5,11-dimethylheptacosane
CID 6430065
5,17-dimethylnonacosane
CID 56936184
5,13,19-trimethylheptatriacontane
CID 172565409
5,23-dimethyltritriacontane
CID 71339926
5-methyloctatriacontane
CID 527416
(5S)-5-methylnonadecane
CID 170848384
5,15-dimethylpentatriacontane
CID 6430641
5,8,18,24-tetramethylhentriacontane
CID 6430103
5,9-dimethyloctacosane
CID 86017569
5,9,13-trimethylnonatriacontane
CID 6430649
5,9,13,23-tetramethylnonatriacontane
CID 6430646
(5S,9R)-5,9-dimethylpentadecane
CID 12993532

Frequently Asked Questions

What is the IUPAC name of 5-methylicosane?
The IUPAC name of 5-methylicosane (CID 527472) is 5-methylicosane.
What is the SMILES notation for 5-methylicosane?
The canonical SMILES for 5-methylicosane is CCCCCCCCCCCCCCCC(C)CCCC.
What is the InChIKey of 5-methylicosane?
The InChIKey is OMHXNNUVVIXQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-20-21(3)19-7-5-2/h21H,4-20H2,1-3H3.
What are the key properties of 5-methylicosane?
5-methylicosane has a molecular weight of 296.58 g/mol, XLogP of 8.29, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylicosane is sourced from PubChem (CID 527472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).