trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione

C11H16O3 — CID 162943040

IUPACtrans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione
SMILESCC(=O)[C@@H]1C(=O)[C@H](C)CC(C)(C)C1=O
InChIInChI=1S/C11H16O3/c1-6-5-11(3,4)10(14)8(7(2)12)9(6)13/h6,8H,5H2,1-4H3/t6-,8-/m1/s1
InChIKeyNZMPUCGPIWVSMA-HTRCEHHLSA-N
MW196.25 g/mol
LogP1.40
Rot. Bonds1

About trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione

trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione (PubChem CID 162943040) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Nametrans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione
PubChem CID162943040
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nametrans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione
SMILESCC(=O)[C@@H]1C(=O)[C@H](C)CC(C)(C)C1=O
InChIInChI=1S/C11H16O3/c1-6-5-11(3,4)10(14)8(7(2)12)9(6)13/h6,8H,5H2,1-4H3/t6-,8-/m1/s1
InChIKeyNZMPUCGPIWVSMA-HTRCEHHLSA-N
XLogP1.40
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-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

Related Compounds

3,3,5-Trimethylcyclohexanone
CID 13398
2,2,6-Trimethylcyclohexanone
CID 17000
Dimedone
CID 31358
4-tert-Pentylcyclohexanone
CID 27941
3,5,5-Trimethyl-1,2-cyclohexanedione
CID 93772
2-Pentanone, 4-cyclohexyl-4-methyl-
CID 78640
2-tert-Butylcyclohexanone
CID 102681
2-[(4,4-Dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 346140
Leptospermone
CID 3083632
2,4,4-Trimethylcyclohexanone
CID 102771
2,2,6-Trimethylcyclohexane-1,4-dione
CID 30181
2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione
CID 136617

Frequently Asked Questions

What is the IUPAC name of trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione?
The IUPAC name of trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione (CID 162943040) is trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione.
What is the SMILES notation for trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione?
The canonical SMILES for trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione is CC(=O)[C@@H]1C(=O)[C@H](C)CC(C)(C)C1=O.
What is the InChIKey of trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione?
The InChIKey is NZMPUCGPIWVSMA-HTRCEHHLSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-5-11(3,4)10(14)8(7(2)12)9(6)13/h6,8H,5H2,1-4H3/t6-,8-/m1/s1.
What are the key properties of trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione?
trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione has a molecular weight of 196.25 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,6R)-2-acetyl-4,4,6-trimethylcyclohexane-1,3-dione is sourced from PubChem (CID 162943040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).