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

C15H20O — CID 64982056

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)C1Cc2ccccc21
InChIInChI=1S/C15H20O/c1-15(2,3)9-8-14(16)13-10-11-6-4-5-7-12(11)13/h4-7,13H,8-10H2,1-3H3
InChIKeyUPLOXHCAZPMRHR-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.72
Rot. Bonds3

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one (PubChem CID 64982056) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one
PubChem CID64982056
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)C1Cc2ccccc21
InChIInChI=1S/C15H20O/c1-15(2,3)9-8-14(16)13-10-11-6-4-5-7-12(11)13/h4-7,13H,8-10H2,1-3H3
InChIKeyUPLOXHCAZPMRHR-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one
CID 114473574
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethanone
CID 23248
1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one
CID 65409112
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
CID 22956884
N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113246017
4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid
CID 155638342
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one
CID 64982101
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
CID 79820340
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
N-(1-amino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide;hydrochloride
CID 119524742
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone
CID 64986764
N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107156553

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one (CID 64982056) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one?
The InChIKey is UPLOXHCAZPMRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-15(2,3)9-8-14(16)13-10-11-6-4-5-7-12(11)13/h4-7,13H,8-10H2,1-3H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one has a molecular weight of 216.32 g/mol, XLogP of 3.72, 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)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 64982056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).