4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one

C16H16O — CID 11708384

IUPAC4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one
SMILESO=C(C#CC1=CCCCC1)Cc1ccccc1
InChIInChI=1S/C16H16O/c17-16(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h2,5-7,9-10H,1,3-4,8,13H2
InChIKeyDUAMVSNVVICOPZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.30
Rot. Bonds2

About 4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one

4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one (PubChem CID 11708384) has the molecular formula C16H16O and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one.

Molecular Properties

Compound Name4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one
PubChem CID11708384
Molecular FormulaC16H16O
Molecular Weight224.30 g/mol
Exact Mass224.12
IUPAC Name4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one
SMILESO=C(C#CC1=CCCCC1)Cc1ccccc1
InChIInChI=1S/C16H16O/c17-16(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h2,5-7,9-10H,1,3-4,8,13H2
InChIKeyDUAMVSNVVICOPZ-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-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-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one
CID 141303782
propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate
CID 11310564
4-cyclopropyl-1-phenylbut-3-yn-2-one
CID 155673515
3-[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]propanoic acid
CID 127030714
N-(cyclohexen-1-yl)-N-methyl-2-phenylacetamide
CID 15816334
N,N-dibenzylcycloheptene-1-carboxamide
CID 101069096
ethyl (2Z)-4-(cyclohexen-1-yl)-2-[[dimethyl(phenyl)silyl]methylidene]but-3-ynoate
CID 11151926
1-phenylbut-3-yn-2-one
CID 15412866
N-butyl-3-(cyclohexen-1-yl)prop-2-ynamide
CID 50917910
4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid
CID 24823169
1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone
CID 106651792
[[(Z)-2-[2-(cyclohexen-1-yl)ethynyl]hex-1-enyl]-phenylphosphoryl]benzene
CID 11326697

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one?
The IUPAC name of 4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one (CID 11708384) is 4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one.
What is the SMILES notation for 4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one?
The canonical SMILES for 4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one is O=C(C#CC1=CCCCC1)Cc1ccccc1.
What is the InChIKey of 4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one?
The InChIKey is DUAMVSNVVICOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O/c17-16(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h2,5-7,9-10H,1,3-4,8,13H2.
What are the key properties of 4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one?
4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one has a molecular weight of 224.30 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one is sourced from PubChem (CID 11708384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).