2-benzoyl-2-prop-2-enylcyclohexan-1-one

C16H18O2 — CID 11736648

IUPAC2-benzoyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1(C(=O)c2ccccc2)CCCCC1=O
InChIInChI=1S/C16H18O2/c1-2-11-16(12-7-6-10-14(16)17)15(18)13-8-4-3-5-9-13/h2-5,8-9H,1,6-7,10-12H2
InChIKeyRFUXQNOGTYIXOX-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.57
Rot. Bonds4

About 2-benzoyl-2-prop-2-enylcyclohexan-1-one

2-benzoyl-2-prop-2-enylcyclohexan-1-one (PubChem CID 11736648) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-benzoyl-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name2-benzoyl-2-prop-2-enylcyclohexan-1-one
PubChem CID11736648
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name2-benzoyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1(C(=O)c2ccccc2)CCCCC1=O
InChIInChI=1S/C16H18O2/c1-2-11-16(12-7-6-10-14(16)17)15(18)13-8-4-3-5-9-13/h2-5,8-9H,1,6-7,10-12H2
InChIKeyRFUXQNOGTYIXOX-UHFFFAOYSA-N
XLogP3.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-benzoyl-2-prop-2-enylcyclohexan-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

benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 12619400
(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one
CID 11183780
(2-oxo-1-prop-2-enoxycarbonylcyclopentyl)methyl benzoate
CID 135048027
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid
CID 103574875
(2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one
CID 101254429
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
2-fluoro-2-prop-2-enylcyclododecan-1-one
CID 14342872
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
prop-2-enyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxocyclohexane-1-carboxylate
CID 24827824
ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
CID 103574697

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of 2-benzoyl-2-prop-2-enylcyclohexan-1-one (CID 11736648) is 2-benzoyl-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for 2-benzoyl-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for 2-benzoyl-2-prop-2-enylcyclohexan-1-one is C=CCC1(C(=O)c2ccccc2)CCCCC1=O.
What is the InChIKey of 2-benzoyl-2-prop-2-enylcyclohexan-1-one?
The InChIKey is RFUXQNOGTYIXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-2-11-16(12-7-6-10-14(16)17)15(18)13-8-4-3-5-9-13/h2-5,8-9H,1,6-7,10-12H2.
What are the key properties of 2-benzoyl-2-prop-2-enylcyclohexan-1-one?
2-benzoyl-2-prop-2-enylcyclohexan-1-one has a molecular weight of 242.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 11736648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).