2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one

C11H16O3 — CID 12768999

IUPAC2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOC1=C(C(C)=O)C(=O)CC(C)(C)C1
InChIInChI=1S/C11H16O3/c1-7(12)10-8(13)5-11(2,3)6-9(10)14-4/h5-6H2,1-4H3
InChIKeyJOBBHJMFVRDXKX-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds2

About 2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one

2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 12768999) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID12768999
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOC1=C(C(C)=O)C(=O)CC(C)(C)C1
InChIInChI=1S/C11H16O3/c1-7(12)10-8(13)5-11(2,3)6-9(10)14-4/h5-6H2,1-4H3
InChIKeyJOBBHJMFVRDXKX-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-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

Related Compounds

3,3,6,6-Tetramethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 727017
2-Methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
CID 38935
Tasmanone
CID 12443231
1-Hydroxyethylidene)-5,5-dimethyl-1,3-cyclohexanedione
CID 566977
3,3,6,6,9,9-Hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione
CID 739331
3-ethyl-7,7-dimethyl-2-propyl-7,8-dihydro-4H-chromene-4,5(6H)-dione
CID 759610
2,7,7-Trimethyl-7,8-dihydro-6H-chromene-4,5-dione
CID 788398
(2S)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 163024259
(2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 163024260
2-Cyclohexen-1-one, 2,6,6-trimethyl-3-(2-methylpropoxy)-
CID 10921765
Lateriticone
CID 67081889
3-Methoxy-5,5-dimethyl-2-(2,2,2-trifluoroacetyl)-cyclohex-2-en-1-one
CID 129743687

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one (CID 12768999) is 2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one is COC1=C(C(C)=O)C(=O)CC(C)(C)C1.
What is the InChIKey of 2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is JOBBHJMFVRDXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(12)10-8(13)5-11(2,3)6-9(10)14-4/h5-6H2,1-4H3.
What are the key properties of 2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one?
2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 196.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-methoxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 12768999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).