13-methyldotriacontane

C33H68 — CID 6430396

IUPAC13-methyldotriacontane
SMILESCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCC
InChIInChI=1S/C33H68/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-33(3)31-29-27-25-23-15-13-11-9-7-5-2/h33H,4-32H2,1-3H3
InChIKeyKDIOBJDKGGLUPU-UHFFFAOYSA-N
MW464.91 g/mol
LogP12.98
Rot. Bonds29

About 13-methyldotriacontane

13-methyldotriacontane (PubChem CID 6430396) has the molecular formula C33H68 and a molecular weight of 464.91 g/mol. Its IUPAC name is 13-methyldotriacontane.

Molecular Properties

Compound Name13-methyldotriacontane
PubChem CID6430396
Molecular FormulaC33H68
Molecular Weight464.91 g/mol
Exact Mass464.53
IUPAC Name13-methyldotriacontane
SMILESCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCC
InChIInChI=1S/C33H68/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-33(3)31-29-27-25-23-15-13-11-9-7-5-2/h33H,4-32H2,1-3H3
InChIKeyKDIOBJDKGGLUPU-UHFFFAOYSA-N
XLogP12.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 512.98
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

6-methyloctacosane
CID 22223942
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379
13,23-dimethylhexatriacontane
CID 6430392

Frequently Asked Questions

What is the IUPAC name of 13-methyldotriacontane?
The IUPAC name of 13-methyldotriacontane (CID 6430396) is 13-methyldotriacontane.
What is the SMILES notation for 13-methyldotriacontane?
The canonical SMILES for 13-methyldotriacontane is CCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCC.
What is the InChIKey of 13-methyldotriacontane?
The InChIKey is KDIOBJDKGGLUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-33(3)31-29-27-25-23-15-13-11-9-7-5-2/h33H,4-32H2,1-3H3.
What are the key properties of 13-methyldotriacontane?
13-methyldotriacontane has a molecular weight of 464.91 g/mol, XLogP of 12.98, 29 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyldotriacontane is sourced from PubChem (CID 6430396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).