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

C13H16O2 — CID 103453062

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
SMILESCCC(O)C(=O)CC1Cc2ccccc21
InChIInChI=1S/C13H16O2/c1-2-12(14)13(15)8-10-7-9-5-3-4-6-11(9)10/h3-6,10,12,14H,2,7-8H2,1H3
InChIKeyJWWYSPCJNQZTDS-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.06
Rot. Bonds4

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one (PubChem CID 103453062) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
PubChem CID103453062
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
SMILESCCC(O)C(=O)CC1Cc2ccccc21
InChIInChI=1S/C13H16O2/c1-2-12(14)13(15)8-10-7-9-5-3-4-6-11(9)10/h3-6,10,12,14H,2,7-8H2,1H3
InChIKeyJWWYSPCJNQZTDS-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one
CID 116707484
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylpentan-2-ol
CID 115816723
(2S)-2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanamide
CID 79024332
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-butan-2-ylsulfanylpropan-2-one
CID 66417800
3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 116680722
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 79425221
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
CID 103446722
(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one
CID 103454263
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-3-methylbutan-2-one
CID 79197153
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-(propylamino)propan-2-one
CID 116562836

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one (CID 103453062) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one is CCC(O)C(=O)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one?
The InChIKey is JWWYSPCJNQZTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-12(14)13(15)8-10-7-9-5-3-4-6-11(9)10/h3-6,10,12,14H,2,7-8H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one is sourced from PubChem (CID 103453062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).