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

C9H12O2 — CID 89174842

IUPAC4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one
SMILESO=C1CCC2C1=CCCC2O
InChIInChI=1S/C9H12O2/c10-8-3-1-2-6-7(8)4-5-9(6)11/h2,7-8,10H,1,3-5H2
InChIKeyXPWRSVVBNNHZML-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.05
Rot. Bonds

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

4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one (PubChem CID 89174842) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one
PubChem CID89174842
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one
SMILESO=C1CCC2C1=CCCC2O
InChIInChI=1S/C9H12O2/c10-8-3-1-2-6-7(8)4-5-9(6)11/h2,7-8,10H,1,3-5H2
InChIKeyXPWRSVVBNNHZML-UHFFFAOYSA-N
XLogP1.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one?
The IUPAC name of 4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one (CID 89174842) is 4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one.
What is the SMILES notation for 4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one?
The canonical SMILES for 4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one is O=C1CCC2C1=CCCC2O.
What is the InChIKey of 4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one?
The InChIKey is XPWRSVVBNNHZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-8-3-1-2-6-7(8)4-5-9(6)11/h2,7-8,10H,1,3-5H2.
What are the key properties of 4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one?
4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3,3a,4,5,6-hexahydroinden-1-one is sourced from PubChem (CID 89174842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).