14-butylheptatriacontane

C41H84 — CID 91361474

IUPAC14-butylheptatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(CCCC)CCCCCCCCCCCCC
InChIInChI=1S/C41H84/c1-4-7-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-40-41(38-9-6-3)39-36-34-32-30-28-17-15-13-11-8-5-2/h41H,4-40H2,1-3H3
InChIKeyHIBUTIHYQQSMFF-UHFFFAOYSA-N
MW577.12 g/mol
LogP16.10
Rot. Bonds37

About 14-butylheptatriacontane

14-butylheptatriacontane (PubChem CID 91361474) has the molecular formula C41H84 and a molecular weight of 577.12 g/mol. Its IUPAC name is 14-butylheptatriacontane.

Molecular Properties

Compound Name14-butylheptatriacontane
PubChem CID91361474
Molecular FormulaC41H84
Molecular Weight577.12 g/mol
Exact Mass576.66
IUPAC Name14-butylheptatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(CCCC)CCCCCCCCCCCCC
InChIInChI=1S/C41H84/c1-4-7-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-40-41(38-9-6-3)39-36-34-32-30-28-17-15-13-11-8-5-2/h41H,4-40H2,1-3H3
InChIKeyHIBUTIHYQQSMFF-UHFFFAOYSA-N
XLogP16.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.12
LogP ≤ 516.10
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-butylhenicosane
CID 91802566
13-butyldotriacontane
CID 91613083
16-butylhentriacontane
CID 91509035
11-pentylheptacosane
CID 91575569
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
17-pentylhexatriacontane
CID 91327833
13-pentylheptacosane
CID 91387927

Frequently Asked Questions

What is the IUPAC name of 14-butylheptatriacontane?
The IUPAC name of 14-butylheptatriacontane (CID 91361474) is 14-butylheptatriacontane.
What is the SMILES notation for 14-butylheptatriacontane?
The canonical SMILES for 14-butylheptatriacontane is CCCCCCCCCCCCCCCCCCCCCCCC(CCCC)CCCCCCCCCCCCC.
What is the InChIKey of 14-butylheptatriacontane?
The InChIKey is HIBUTIHYQQSMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84/c1-4-7-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-40-41(38-9-6-3)39-36-34-32-30-28-17-15-13-11-8-5-2/h41H,4-40H2,1-3H3.
What are the key properties of 14-butylheptatriacontane?
14-butylheptatriacontane has a molecular weight of 577.12 g/mol, XLogP of 16.10, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-butylheptatriacontane is sourced from PubChem (CID 91361474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).