16-butylhentriacontane

C35H72 — CID 91509035

IUPAC16-butylhentriacontane
SMILESCCCCCCCCCCCCCCCC(CCCC)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H72/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-33-35(32-9-6-3)34-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h35H,4-34H2,1-3H3
InChIKeyGVDFCAVKXFIUIO-UHFFFAOYSA-N
MW492.96 g/mol
LogP13.76
Rot. Bonds31

About 16-butylhentriacontane

16-butylhentriacontane (PubChem CID 91509035) has the molecular formula C35H72 and a molecular weight of 492.96 g/mol. Its IUPAC name is 16-butylhentriacontane.

Molecular Properties

Compound Name16-butylhentriacontane
PubChem CID91509035
Molecular FormulaC35H72
Molecular Weight492.96 g/mol
Exact Mass492.56
IUPAC Name16-butylhentriacontane
SMILESCCCCCCCCCCCCCCCC(CCCC)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H72/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-33-35(32-9-6-3)34-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h35H,4-34H2,1-3H3
InChIKeyGVDFCAVKXFIUIO-UHFFFAOYSA-N
XLogP13.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 513.76
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
14-butylheptatriacontane
CID 91361474
11-pentylheptacosane
CID 91575569
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
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

Frequently Asked Questions

What is the IUPAC name of 16-butylhentriacontane?
The IUPAC name of 16-butylhentriacontane (CID 91509035) is 16-butylhentriacontane.
What is the SMILES notation for 16-butylhentriacontane?
The canonical SMILES for 16-butylhentriacontane is CCCCCCCCCCCCCCCC(CCCC)CCCCCCCCCCCCCCC.
What is the InChIKey of 16-butylhentriacontane?
The InChIKey is GVDFCAVKXFIUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-33-35(32-9-6-3)34-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h35H,4-34H2,1-3H3.
What are the key properties of 16-butylhentriacontane?
16-butylhentriacontane has a molecular weight of 492.96 g/mol, XLogP of 13.76, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butylhentriacontane is sourced from PubChem (CID 91509035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).