2,3,3-trihydroxy-2-methylcyclohexan-1-one

C7H12O4 — CID 67931536

IUPAC2,3,3-trihydroxy-2-methylcyclohexan-1-one
SMILESCC1(O)C(=O)CCCC1(O)O
InChIInChI=1S/C7H12O4/c1-6(9)5(8)3-2-4-7(6,10)11/h9-11H,2-4H2,1H3
InChIKeyQRLCKILLYVZEFF-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.83
Rot. Bonds

About 2,3,3-trihydroxy-2-methylcyclohexan-1-one

2,3,3-trihydroxy-2-methylcyclohexan-1-one (PubChem CID 67931536) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2,3,3-trihydroxy-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,3,3-trihydroxy-2-methylcyclohexan-1-one
PubChem CID67931536
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2,3,3-trihydroxy-2-methylcyclohexan-1-one
SMILESCC1(O)C(=O)CCCC1(O)O
InChIInChI=1S/C7H12O4/c1-6(9)5(8)3-2-4-7(6,10)11/h9-11H,2-4H2,1H3
InChIKeyQRLCKILLYVZEFF-UHFFFAOYSA-N
XLogP-0.83
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,3,3-trihydroxy-2-methylcyclohexan-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 2,3,3-trihydroxy-2-methylcyclohexan-1-one?
The IUPAC name of 2,3,3-trihydroxy-2-methylcyclohexan-1-one (CID 67931536) is 2,3,3-trihydroxy-2-methylcyclohexan-1-one.
What is the SMILES notation for 2,3,3-trihydroxy-2-methylcyclohexan-1-one?
The canonical SMILES for 2,3,3-trihydroxy-2-methylcyclohexan-1-one is CC1(O)C(=O)CCCC1(O)O.
What is the InChIKey of 2,3,3-trihydroxy-2-methylcyclohexan-1-one?
The InChIKey is QRLCKILLYVZEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-6(9)5(8)3-2-4-7(6,10)11/h9-11H,2-4H2,1H3.
What are the key properties of 2,3,3-trihydroxy-2-methylcyclohexan-1-one?
2,3,3-trihydroxy-2-methylcyclohexan-1-one has a molecular weight of 160.17 g/mol, XLogP of -0.83, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trihydroxy-2-methylcyclohexan-1-one is sourced from PubChem (CID 67931536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).