1-(3,4-dimethylcyclohexyl)but-3-en-1-one

C12H20O — CID 116659531

IUPAC1-(3,4-dimethylcyclohexyl)but-3-en-1-one
SMILESC=CCC(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C12H20O/c1-4-5-12(13)11-7-6-9(2)10(3)8-11/h4,9-11H,1,5-8H2,2-3H3
InChIKeyUNQHCQLBDKZGCQ-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.20
Rot. Bonds3

About 1-(3,4-dimethylcyclohexyl)but-3-en-1-one

1-(3,4-dimethylcyclohexyl)but-3-en-1-one (PubChem CID 116659531) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)but-3-en-1-one
PubChem CID116659531
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name1-(3,4-dimethylcyclohexyl)but-3-en-1-one
SMILESC=CCC(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C12H20O/c1-4-5-12(13)11-7-6-9(2)10(3)8-11/h4,9-11H,1,5-8H2,2-3H3
InChIKeyUNQHCQLBDKZGCQ-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethylcyclohexyl)but-3-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

2-amino-1-(3,4-dimethylcyclohexyl)ethanone
CID 116548380
2-cyclobutyl-1-(3,4-dimethylcyclohexyl)ethanone
CID 103167882
4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one
CID 116553232
1-(5-methyloxolan-3-yl)but-3-en-1-one
CID 114964274
3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one
CID 116581016
1-(3,4-dimethylcyclohexyl)-2-naphthalen-1-ylethanone
CID 105105273
1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
CID 171938889
1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one
CID 105083130
1-(3,4-dimethylcyclohexyl)-2-propan-2-yloxyethanone
CID 105105339
1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one
CID 79953893
1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone
CID 65129585
2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone
CID 64738620

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)but-3-en-1-one?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)but-3-en-1-one (CID 116659531) is 1-(3,4-dimethylcyclohexyl)but-3-en-1-one.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)but-3-en-1-one?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)but-3-en-1-one is C=CCC(=O)C1CCC(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)but-3-en-1-one?
The InChIKey is UNQHCQLBDKZGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-4-5-12(13)11-7-6-9(2)10(3)8-11/h4,9-11H,1,5-8H2,2-3H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)but-3-en-1-one?
1-(3,4-dimethylcyclohexyl)but-3-en-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)but-3-en-1-one is sourced from PubChem (CID 116659531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).