2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione

C32H34O6 — CID 158411977

IUPAC2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione
SMILESCC1=CC(C)(C)C(=O)C(C(=O)c2ccccc2)C1=O.CC1CC(C)(C)C(=O)C(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C16H18O3.C16H16O3/c2*1-10-9-16(2,3)15(19)12(13(10)17)14(18)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3;4-9,12H,1-3H3
InChIKeyGZKPYPBXGYCOIZ-UHFFFAOYSA-N
MW514.62 g/mol
LogP5.30
Rot. Bonds4

About 2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione

2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione (PubChem CID 158411977) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione
PubChem CID158411977
Molecular FormulaC32H34O6
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC Name2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione
SMILESCC1=CC(C)(C)C(=O)C(C(=O)c2ccccc2)C1=O.CC1CC(C)(C)C(=O)C(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C16H18O3.C16H16O3/c2*1-10-9-16(2,3)15(19)12(13(10)17)14(18)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3;4-9,12H,1-3H3
InChIKeyGZKPYPBXGYCOIZ-UHFFFAOYSA-N
XLogP5.30
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione 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-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione (CID 158411977) is 2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione is CC1=CC(C)(C)C(=O)C(C(=O)c2ccccc2)C1=O.CC1CC(C)(C)C(=O)C(C(=O)c2ccccc2)C1=O.
What is the InChIKey of 2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione?
The InChIKey is GZKPYPBXGYCOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3.C16H16O3/c2*1-10-9-16(2,3)15(19)12(13(10)17)14(18)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3;4-9,12H,1-3H3.
What are the key properties of 2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione?
2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione has a molecular weight of 514.62 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-4,4,6-trimethylcyclohexane-1,3-dione;2-benzoyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 158411977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).