4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one

C9H12O2 — CID 14264728

IUPAC4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one
SMILESCC1(O)CCC2CC(=O)C=C21
InChIInChI=1S/C9H12O2/c1-9(11)3-2-6-4-7(10)5-8(6)9/h5-6,11H,2-4H2,1H3
InChIKeyWENSNIUSDAAXTB-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.05
Rot. Bonds

About 4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one

4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one (PubChem CID 14264728) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one
PubChem CID14264728
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one
SMILESCC1(O)CCC2CC(=O)C=C21
InChIInChI=1S/C9H12O2/c1-9(11)3-2-6-4-7(10)5-8(6)9/h5-6,11H,2-4H2,1H3
InChIKeyWENSNIUSDAAXTB-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

Analyze 4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-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 4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one?
The IUPAC name of 4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one (CID 14264728) is 4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for 4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for 4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one is CC1(O)CCC2CC(=O)C=C21.
What is the InChIKey of 4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one?
The InChIKey is WENSNIUSDAAXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-9(11)3-2-6-4-7(10)5-8(6)9/h5-6,11H,2-4H2,1H3.
What are the key properties of 4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-one?
4-hydroxy-4-methyl-1,5,6,6a-tetrahydropentalen-2-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-4-methyl-1,5,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 14264728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).