3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one

C13H20O — CID 142960803

IUPAC3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one
SMILESCCCCC1CC(=O)C2=CCCCC21
InChIInChI=1S/C13H20O/c1-2-3-6-10-9-13(14)12-8-5-4-7-11(10)12/h8,10-11H,2-7,9H2,1H3
InChIKeyIDTQSIBWYLOVPE-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.49
Rot. Bonds3

About 3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one

3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one (PubChem CID 142960803) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one.

Molecular Properties

Compound Name3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one
PubChem CID142960803
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one
SMILESCCCCC1CC(=O)C2=CCCCC21
InChIInChI=1S/C13H20O/c1-2-3-6-10-9-13(14)12-8-5-4-7-11(10)12/h8,10-11H,2-7,9H2,1H3
InChIKeyIDTQSIBWYLOVPE-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one?
The IUPAC name of 3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one (CID 142960803) is 3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one.
What is the SMILES notation for 3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one?
The canonical SMILES for 3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one is CCCCC1CC(=O)C2=CCCCC21.
What is the InChIKey of 3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one?
The InChIKey is IDTQSIBWYLOVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-2-3-6-10-9-13(14)12-8-5-4-7-11(10)12/h8,10-11H,2-7,9H2,1H3.
What are the key properties of 3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one?
3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,3,3a,4,5,6-hexahydroinden-1-one is sourced from PubChem (CID 142960803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).