3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one

C18H18O — CID 141303782

IUPAC3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one
SMILESCC(=O)C(C#CC1=CCCCC1)=Cc1ccccc1
InChIInChI=1S/C18H18O/c1-15(19)18(14-17-10-6-3-7-11-17)13-12-16-8-4-2-5-9-16/h3,6-8,10-11,14H,2,4-5,9H2,1H3
InChIKeyMRVLOXSICWXWLL-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.16
Rot. Bonds2

About 3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one

3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one (PubChem CID 141303782) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one.

Molecular Properties

Compound Name3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one
PubChem CID141303782
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one
SMILESCC(=O)C(C#CC1=CCCCC1)=Cc1ccccc1
InChIInChI=1S/C18H18O/c1-15(19)18(14-17-10-6-3-7-11-17)13-12-16-8-4-2-5-9-16/h3,6-8,10-11,14H,2,4-5,9H2,1H3
InChIKeyMRVLOXSICWXWLL-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one
CID 139250713
ethyl (2Z)-4-(cyclohexen-1-yl)-2-[[dimethyl(phenyl)silyl]methylidene]but-3-ynoate
CID 11151926
[[(Z)-2-[2-(cyclohexen-1-yl)ethynyl]hex-1-enyl]-phenylphosphoryl]benzene
CID 11326697
propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate
CID 11310564
(3E)-3-benzylidene-1-phenylhept-1-yn-4-one
CID 162373117
[(E)-3-(cyclohexen-1-ylmethoxy)-2-methylprop-1-enyl]benzene
CID 11064584
N-butyl-3-(cyclohexen-1-yl)prop-2-ynamide
CID 50917910
[(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methylcyclopropyl]benzene
CID 166442212
1-[(E)-1-nitro-2-phenylethenyl]cycloheptene
CID 10060336
2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione
CID 91405065
[(E)-5-(cyclopenten-1-yl)-3,3-dimethylpent-1-en-4-ynyl]benzene
CID 102046787
2-benzylidene-1,4-diphenylbut-3-yn-1-one
CID 75059883

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one?
The IUPAC name of 3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one (CID 141303782) is 3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one.
What is the SMILES notation for 3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one?
The canonical SMILES for 3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one is CC(=O)C(C#CC1=CCCCC1)=Cc1ccccc1.
What is the InChIKey of 3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one?
The InChIKey is MRVLOXSICWXWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O/c1-15(19)18(14-17-10-6-3-7-11-17)13-12-16-8-4-2-5-9-16/h3,6-8,10-11,14H,2,4-5,9H2,1H3.
What are the key properties of 3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one?
3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one has a molecular weight of 250.34 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one is sourced from PubChem (CID 141303782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).