4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one

C12H14O — CID 79429274

IUPAC4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
SMILESCC(=O)CCC1Cc2ccccc21
InChIInChI=1S/C12H14O/c1-9(13)6-7-11-8-10-4-2-3-5-12(10)11/h2-5,11H,6-8H2,1H3
InChIKeyWJAPAMUJDDDISF-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.70
Rot. Bonds3

About 4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one

4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one (PubChem CID 79429274) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one.

Molecular Properties

Compound Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
PubChem CID79429274
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
SMILESCC(=O)CCC1Cc2ccccc21
InChIInChI=1S/C12H14O/c1-9(13)6-7-11-8-10-4-2-3-5-12(10)11/h2-5,11H,6-8H2,1H3
InChIKeyWJAPAMUJDDDISF-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione
CID 130295784
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
CID 60815550
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
(1R)-1-(3-oxobutyl)-3,4-dihydro-1H-naphthalen-2-one
CID 150600443
8-(1,2,3,4-tetrahydronaphthalen-1-yl)octan-2-one
CID 141082859
ethane;4-(9H-fluoren-9-yl)butan-2-one
CID 143985685
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
(Z)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-5-phenylpent-2-enamide
CID 86876341
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethylhydrazine
CID 105220809
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 79425221

Frequently Asked Questions

What is the IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one?
The IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one (CID 79429274) is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one.
What is the SMILES notation for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one?
The canonical SMILES for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one is CC(=O)CCC1Cc2ccccc21.
What is the InChIKey of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one?
The InChIKey is WJAPAMUJDDDISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-9(13)6-7-11-8-10-4-2-3-5-12(10)11/h2-5,11H,6-8H2,1H3.
What are the key properties of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one?
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one has a molecular weight of 174.24 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one is sourced from PubChem (CID 79429274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).