6-butoxy-4,4-dimethylcyclohex-2-en-1-one

C12H20O2 — CID 142667450

IUPAC6-butoxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCCCCOC1CC(C)(C)C=CC1=O
InChIInChI=1S/C12H20O2/c1-4-5-8-14-11-9-12(2,3)7-6-10(11)13/h6-7,11H,4-5,8-9H2,1-3H3
InChIKeyQTBUBZLBVFEUDS-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds4

About 6-butoxy-4,4-dimethylcyclohex-2-en-1-one

6-butoxy-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 142667450) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 6-butoxy-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-butoxy-4,4-dimethylcyclohex-2-en-1-one
PubChem CID142667450
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name6-butoxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCCCCOC1CC(C)(C)C=CC1=O
InChIInChI=1S/C12H20O2/c1-4-5-8-14-11-9-12(2,3)7-6-10(11)13/h6-7,11H,4-5,8-9H2,1-3H3
InChIKeyQTBUBZLBVFEUDS-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-butoxy-4,4-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

1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one
CID 11171551
6-Ethoxy-6-methyl-2-cyclohexenone
CID 537457
[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 130965023
6-Acetoxy-4,4-dimethylcyclohex-2-enone
CID 13380299
4,4-Dimethyl-5-pentoxycyclohex-2-en-1-one
CID 18320084
5-Hexoxy-4,4-dimethylcyclohex-2-en-1-one
CID 18320092
4,4-Dimethyl-2-pentoxycyclohex-2-en-1-one
CID 18320099
6-Hexoxy-4,4-dimethylcyclohex-2-en-1-one
CID 18320126
(2,2-Dimethyl-5-oxocyclohex-3-en-1-yl) butanoate
CID 18320132
4,4-Dimethyl-6-pentoxycyclohex-2-en-1-one
CID 18320159
(5,5-Dimethyl-2-oxocyclohex-3-en-1-yl) propanoate
CID 18320189
2-Hexoxy-4,4-dimethylcyclohex-2-en-1-one
CID 18320197

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 6-butoxy-4,4-dimethylcyclohex-2-en-1-one (CID 142667450) is 6-butoxy-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-butoxy-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-butoxy-4,4-dimethylcyclohex-2-en-1-one is CCCCOC1CC(C)(C)C=CC1=O.
What is the InChIKey of 6-butoxy-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is QTBUBZLBVFEUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-8-14-11-9-12(2,3)7-6-10(11)13/h6-7,11H,4-5,8-9H2,1-3H3.
What are the key properties of 6-butoxy-4,4-dimethylcyclohex-2-en-1-one?
6-butoxy-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 142667450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).