decan-3-one

C10H20O — CID 13576

IUPACdecan-3-one
SMILESCCCCCCCC(=O)CC
InChIInChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3
InChIKeyXJLDYKIEURAVBW-UHFFFAOYSA-N
MW156.27 g/mol
LogP3.33
Rot. Bonds7

About decan-3-one

decan-3-one (PubChem CID 13576) has the molecular formula C10H20O and a molecular weight of 156.27 g/mol. Its IUPAC name is decan-3-one.

Molecular Properties

Compound Namedecan-3-one
PubChem CID13576
Molecular FormulaC10H20O
Molecular Weight156.27 g/mol
Exact Mass156.15
IUPAC Namedecan-3-one
SMILESCCCCCCCC(=O)CC
InChIInChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3
InChIKeyXJLDYKIEURAVBW-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze decan-3-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-Heptanone
CID 8051
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
5-Nonanone
CID 10405
3-Nonanone
CID 61235
2-Tetradecanone
CID 75364

Frequently Asked Questions

What is the IUPAC name of decan-3-one?
The IUPAC name of decan-3-one (CID 13576) is decan-3-one.
What is the SMILES notation for decan-3-one?
The canonical SMILES for decan-3-one is CCCCCCCC(=O)CC.
What is the InChIKey of decan-3-one?
The InChIKey is XJLDYKIEURAVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3.
What are the key properties of decan-3-one?
decan-3-one has a molecular weight of 156.27 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for decan-3-one is sourced from PubChem (CID 13576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).