5-butyl-4,4-dimethoxycyclohex-2-en-1-one

C12H20O3 — CID 14149174

IUPAC5-butyl-4,4-dimethoxycyclohex-2-en-1-one
SMILESCCCCC1CC(=O)C=CC1(OC)OC
InChIInChI=1S/C12H20O3/c1-4-5-6-10-9-11(13)7-8-12(10,14-2)15-3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyNNPHSVSQXPHUQV-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds5

About 5-butyl-4,4-dimethoxycyclohex-2-en-1-one

5-butyl-4,4-dimethoxycyclohex-2-en-1-one (PubChem CID 14149174) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-butyl-4,4-dimethoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-butyl-4,4-dimethoxycyclohex-2-en-1-one
PubChem CID14149174
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name5-butyl-4,4-dimethoxycyclohex-2-en-1-one
SMILESCCCCC1CC(=O)C=CC1(OC)OC
InChIInChI=1S/C12H20O3/c1-4-5-6-10-9-11(13)7-8-12(10,14-2)15-3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyNNPHSVSQXPHUQV-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-butyl-4,4-dimethoxycyclohex-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

(E)-Methyl 4-cyclohexyl-4-oxobut-2-enoate
CID 12279310
5-Butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one
CID 102227142
4-Butyl-4-methoxycyclohex-2-en-1-one
CID 14764294
(5R)-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
CID 101538683
4-Butyl-4-methoxy-2-methylcyclohex-2-en-1-one
CID 134922463
4,4-Dimethoxy-6-pentyl-cyclohex-2-enone
CID 593724
4,4-Dimethoxy-5-methylcyclohex-2-en-1-one
CID 11745061
Methyl 4-cyclohexyl-4-oxobut-2-enoate
CID 53411542
4,4-Dimethoxy-5-(2-methylprop-1-enyl)cyclohex-2-en-1-one
CID 53680295
5-But-2-en-2-yl-4,4-dimethoxycyclohex-2-en-1-one
CID 54365143
4,4-Dimethoxy-6-(2-methylprop-1-enyl)cyclohex-2-en-1-one
CID 70093896
5-[(E)-but-2-en-2-yl]-4,4-dimethoxycyclohex-2-en-1-one
CID 70096198

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4,4-dimethoxycyclohex-2-en-1-one?
The IUPAC name of 5-butyl-4,4-dimethoxycyclohex-2-en-1-one (CID 14149174) is 5-butyl-4,4-dimethoxycyclohex-2-en-1-one.
What is the SMILES notation for 5-butyl-4,4-dimethoxycyclohex-2-en-1-one?
The canonical SMILES for 5-butyl-4,4-dimethoxycyclohex-2-en-1-one is CCCCC1CC(=O)C=CC1(OC)OC.
What is the InChIKey of 5-butyl-4,4-dimethoxycyclohex-2-en-1-one?
The InChIKey is NNPHSVSQXPHUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-6-10-9-11(13)7-8-12(10,14-2)15-3/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 5-butyl-4,4-dimethoxycyclohex-2-en-1-one?
5-butyl-4,4-dimethoxycyclohex-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4,4-dimethoxycyclohex-2-en-1-one is sourced from PubChem (CID 14149174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).