6-butylhenicosane

C25H52 — CID 91802566

IUPAC6-butylhenicosane
SMILESCCCCCCCCCCCCCCCC(CCCC)CCCCC
InChIInChI=1S/C25H52/c1-4-7-10-11-12-13-14-15-16-17-18-19-21-24-25(22-9-6-3)23-20-8-5-2/h25H,4-24H2,1-3H3
InChIKeyIXLBCUDKBXVNHK-UHFFFAOYSA-N
MW352.69 g/mol
LogP9.85
Rot. Bonds21

About 6-butylhenicosane

6-butylhenicosane (PubChem CID 91802566) has the molecular formula C25H52 and a molecular weight of 352.69 g/mol. Its IUPAC name is 6-butylhenicosane.

Molecular Properties

Compound Name6-butylhenicosane
PubChem CID91802566
Molecular FormulaC25H52
Molecular Weight352.69 g/mol
Exact Mass352.41
IUPAC Name6-butylhenicosane
SMILESCCCCCCCCCCCCCCCC(CCCC)CCCCC
InChIInChI=1S/C25H52/c1-4-7-10-11-12-13-14-15-16-17-18-19-21-24-25(22-9-6-3)23-20-8-5-2/h25H,4-24H2,1-3H3
InChIKeyIXLBCUDKBXVNHK-UHFFFAOYSA-N
XLogP9.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.69
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-butylhenicosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-butyldotriacontane
CID 91613083
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 6-butylhenicosane?
The IUPAC name of 6-butylhenicosane (CID 91802566) is 6-butylhenicosane.
What is the SMILES notation for 6-butylhenicosane?
The canonical SMILES for 6-butylhenicosane is CCCCCCCCCCCCCCCC(CCCC)CCCCC.
What is the InChIKey of 6-butylhenicosane?
The InChIKey is IXLBCUDKBXVNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52/c1-4-7-10-11-12-13-14-15-16-17-18-19-21-24-25(22-9-6-3)23-20-8-5-2/h25H,4-24H2,1-3H3.
What are the key properties of 6-butylhenicosane?
6-butylhenicosane has a molecular weight of 352.69 g/mol, XLogP of 9.85, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylhenicosane is sourced from PubChem (CID 91802566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).