3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one

C13H20O — CID 15273444

IUPAC3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCCCCC1=C2CCCCC2CC1=O
InChIInChI=1S/C13H20O/c1-2-3-7-12-11-8-5-4-6-10(11)9-13(12)14/h10H,2-9H2,1H3
InChIKeyZNVFBQCBFVRBSX-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.64
Rot. Bonds3

About 3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one

3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 15273444) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID15273444
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCCCCC1=C2CCCCC2CC1=O
InChIInChI=1S/C13H20O/c1-2-3-7-12-11-8-5-4-6-10(11)9-13(12)14/h10H,2-9H2,1H3
InChIKeyZNVFBQCBFVRBSX-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of 3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one (CID 15273444) is 3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for 3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for 3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one is CCCCC1=C2CCCCC2CC1=O.
What is the InChIKey of 3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is ZNVFBQCBFVRBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-2-3-7-12-11-8-5-4-6-10(11)9-13(12)14/h10H,2-9H2,1H3.
What are the key properties of 3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one?
3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 15273444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).