5-methyloctatriacontane

C39H80 — CID 527416

IUPAC5-methyloctatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCC
InChIInChI=1S/C39H80/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39(3)37-7-5-2/h39H,4-38H2,1-3H3
InChIKeyPJPYNUSFEMJPIJ-UHFFFAOYSA-N
MW549.07 g/mol
LogP15.32
Rot. Bonds35

About 5-methyloctatriacontane

5-methyloctatriacontane (PubChem CID 527416) has the molecular formula C39H80 and a molecular weight of 549.07 g/mol. Its IUPAC name is 5-methyloctatriacontane.

Molecular Properties

Compound Name5-methyloctatriacontane
PubChem CID527416
Molecular FormulaC39H80
Molecular Weight549.07 g/mol
Exact Mass548.63
IUPAC Name5-methyloctatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCC
InChIInChI=1S/C39H80/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39(3)37-7-5-2/h39H,4-38H2,1-3H3
InChIKeyPJPYNUSFEMJPIJ-UHFFFAOYSA-N
XLogP15.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5,11-dimethylheptacosane
CID 6430065
5-methylicosane
CID 527472
5,17-dimethylnonacosane
CID 56936184
5,13,19-trimethylheptatriacontane
CID 172565409
5,23-dimethyltritriacontane
CID 71339926
(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-methyloctatriacontane?
The IUPAC name of 5-methyloctatriacontane (CID 527416) is 5-methyloctatriacontane.
What is the SMILES notation for 5-methyloctatriacontane?
The canonical SMILES for 5-methyloctatriacontane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCC.
What is the InChIKey of 5-methyloctatriacontane?
The InChIKey is PJPYNUSFEMJPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39(3)37-7-5-2/h39H,4-38H2,1-3H3.
What are the key properties of 5-methyloctatriacontane?
5-methyloctatriacontane has a molecular weight of 549.07 g/mol, XLogP of 15.32, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyloctatriacontane is sourced from PubChem (CID 527416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).