1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one

C17H20O — CID 103457883

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one
SMILESO=C(C=C1CCCCC1)CC1Cc2ccccc21
InChIInChI=1S/C17H20O/c18-16(10-13-6-2-1-3-7-13)12-15-11-14-8-4-5-9-17(14)15/h4-5,8-10,15H,1-3,6-7,11-12H2
InChIKeyHVULLKKKNUGOSG-UHFFFAOYSA-N
MW240.35 g/mol
LogP4.18
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one (PubChem CID 103457883) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one
PubChem CID103457883
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one
SMILESO=C(C=C1CCCCC1)CC1Cc2ccccc21
InChIInChI=1S/C17H20O/c18-16(10-13-6-2-1-3-7-13)12-15-11-14-8-4-5-9-17(14)15/h4-5,8-10,15H,1-3,6-7,11-12H2
InChIKeyHVULLKKKNUGOSG-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one with MolForge

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Related Compounds

(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one
CID 103454263
1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
CID 66417221
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone
CID 115780262
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-piperidin-4-ylethanone
CID 116547626
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone
CID 116750459
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
CID 116575442
1-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cyclobutane-1-carboxamide
CID 81179569
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 79425221
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612545
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
CID 103446722

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one (CID 103457883) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one is O=C(C=C1CCCCC1)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one?
The InChIKey is HVULLKKKNUGOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O/c18-16(10-13-6-2-1-3-7-13)12-15-11-14-8-4-5-9-17(14)15/h4-5,8-10,15H,1-3,6-7,11-12H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one has a molecular weight of 240.35 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one is sourced from PubChem (CID 103457883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).