pentatriacontan-18-one

C35H70O — CID 10440

IUPACpentatriacontan-18-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H70O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyDMCJFWXGXUEHFD-UHFFFAOYSA-N
MW506.94 g/mol
LogP13.08
Rot. Bonds32

About pentatriacontan-18-one

pentatriacontan-18-one (PubChem CID 10440) has the molecular formula C35H70O and a molecular weight of 506.94 g/mol. Its IUPAC name is pentatriacontan-18-one.

Molecular Properties

Compound Namepentatriacontan-18-one
PubChem CID10440
Molecular FormulaC35H70O
Molecular Weight506.94 g/mol
Exact Mass506.54
IUPAC Namepentatriacontan-18-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H70O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyDMCJFWXGXUEHFD-UHFFFAOYSA-N
XLogP13.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.94
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze pentatriacontan-18-one 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

2-Undecanone
CID 8163
2-Tridecanone
CID 11622
3-Octanone
CID 246728
2-Octanone
CID 8093
2-Decanone
CID 12741
2-Nonanone
CID 13187
2-Dodecanone
CID 22556
Cyclododecanone
CID 13246
3-Decanone
CID 13576
3-Nonanone
CID 61235
2-Tetradecanone
CID 75364
4-Nonanone
CID 78236

Frequently Asked Questions

What is the IUPAC name of pentatriacontan-18-one?
The IUPAC name of pentatriacontan-18-one (CID 10440) is pentatriacontan-18-one.
What is the SMILES notation for pentatriacontan-18-one?
The canonical SMILES for pentatriacontan-18-one is CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of pentatriacontan-18-one?
The InChIKey is DMCJFWXGXUEHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3.
What are the key properties of pentatriacontan-18-one?
pentatriacontan-18-one has a molecular weight of 506.94 g/mol, XLogP of 13.08, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentatriacontan-18-one is sourced from PubChem (CID 10440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).