1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one

C14H16O — CID 114473574

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)C1Cc2ccccc21
InChIInChI=1S/C14H16O/c1-10(2)7-8-14(15)13-9-11-5-3-4-6-12(11)13/h3-6,13H,1,7-9H2,2H3
InChIKeyQGLCNOYQEDYMCO-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.25
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one (PubChem CID 114473574) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one
PubChem CID114473574
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)C1Cc2ccccc21
InChIInChI=1S/C14H16O/c1-10(2)7-8-14(15)13-9-11-5-3-4-6-12(11)13/h3-6,13H,1,7-9H2,2H3
InChIKeyQGLCNOYQEDYMCO-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one
CID 64982056
1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one
CID 114473710
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethanone
CID 23248
4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid
CID 155638342
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
CID 22956884
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone
CID 64982409
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one
CID 64982101
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone
CID 64986764
1-[(9R)-9,10-dihydrophenanthren-9-yl]ethanone
CID 102253511
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-1-one
CID 64986591
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one (CID 114473574) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one is C=C(C)CCC(=O)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one?
The InChIKey is QGLCNOYQEDYMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-10(2)7-8-14(15)13-9-11-5-3-4-6-12(11)13/h3-6,13H,1,7-9H2,2H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one has a molecular weight of 200.28 g/mol, XLogP of 3.25, 4 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)-4-methylpent-4-en-1-one is sourced from PubChem (CID 114473574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).