13-butyldotriacontane

C36H74 — CID 91613083

IUPAC13-butyldotriacontane
SMILESCCCCCCCCCCCCCCCCCCCC(CCCC)CCCCCCCCCCCC
InChIInChI=1S/C36H74/c1-4-7-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-35-36(33-9-6-3)34-31-29-27-25-17-15-13-11-8-5-2/h36H,4-35H2,1-3H3
InChIKeyPVXQHTOKFYOTFF-UHFFFAOYSA-N
MW506.99 g/mol
LogP14.15
Rot. Bonds32

About 13-butyldotriacontane

13-butyldotriacontane (PubChem CID 91613083) has the molecular formula C36H74 and a molecular weight of 506.99 g/mol. Its IUPAC name is 13-butyldotriacontane.

Molecular Properties

Compound Name13-butyldotriacontane
PubChem CID91613083
Molecular FormulaC36H74
Molecular Weight506.99 g/mol
Exact Mass506.58
IUPAC Name13-butyldotriacontane
SMILESCCCCCCCCCCCCCCCCCCCC(CCCC)CCCCCCCCCCCC
InChIInChI=1S/C36H74/c1-4-7-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-35-36(33-9-6-3)34-31-29-27-25-17-15-13-11-8-5-2/h36H,4-35H2,1-3H3
InChIKeyPVXQHTOKFYOTFF-UHFFFAOYSA-N
XLogP14.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 514.15
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
14-butylheptatriacontane
CID 91361474
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 13-butyldotriacontane?
The IUPAC name of 13-butyldotriacontane (CID 91613083) is 13-butyldotriacontane.
What is the SMILES notation for 13-butyldotriacontane?
The canonical SMILES for 13-butyldotriacontane is CCCCCCCCCCCCCCCCCCCC(CCCC)CCCCCCCCCCCC.
What is the InChIKey of 13-butyldotriacontane?
The InChIKey is PVXQHTOKFYOTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74/c1-4-7-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-35-36(33-9-6-3)34-31-29-27-25-17-15-13-11-8-5-2/h36H,4-35H2,1-3H3.
What are the key properties of 13-butyldotriacontane?
13-butyldotriacontane has a molecular weight of 506.99 g/mol, XLogP of 14.15, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butyldotriacontane is sourced from PubChem (CID 91613083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).