1,3,3a,4,7,7a-hexahydroinden-2-one

C9H12O — CID 556249

IUPAC1,3,3a,4,7,7a-hexahydroinden-2-one
SMILESO=C1CC2CC=CCC2C1
InChIInChI=1S/C9H12O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-2,7-8H,3-6H2
InChIKeyXTHWLHROZDWGOU-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.93
Rot. Bonds

About 1,3,3a,4,7,7a-hexahydroinden-2-one

1,3,3a,4,7,7a-hexahydroinden-2-one (PubChem CID 556249) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 1,3,3a,4,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name1,3,3a,4,7,7a-hexahydroinden-2-one
PubChem CID556249
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name1,3,3a,4,7,7a-hexahydroinden-2-one
SMILESO=C1CC2CC=CCC2C1
InChIInChI=1S/C9H12O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-2,7-8H,3-6H2
InChIKeyXTHWLHROZDWGOU-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,7,7a-hexahydroinden-2-one?
The IUPAC name of 1,3,3a,4,7,7a-hexahydroinden-2-one (CID 556249) is 1,3,3a,4,7,7a-hexahydroinden-2-one.
What is the SMILES notation for 1,3,3a,4,7,7a-hexahydroinden-2-one?
The canonical SMILES for 1,3,3a,4,7,7a-hexahydroinden-2-one is O=C1CC2CC=CCC2C1.
What is the InChIKey of 1,3,3a,4,7,7a-hexahydroinden-2-one?
The InChIKey is XTHWLHROZDWGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-2,7-8H,3-6H2.
What are the key properties of 1,3,3a,4,7,7a-hexahydroinden-2-one?
1,3,3a,4,7,7a-hexahydroinden-2-one has a molecular weight of 136.19 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 556249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).