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

C14H16O — CID 103454263

IUPAC(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one
SMILESCC/C=C/C(=O)CC1Cc2ccccc21
InChIInChI=1S/C14H16O/c1-2-3-7-13(15)10-12-9-11-6-4-5-8-14(11)12/h3-8,12H,2,9-10H2,1H3/b7-3+
InChIKeyXCDHBLAKICALFV-XVNBXDOJSA-N
MW200.28 g/mol
LogP3.25
Rot. Bonds4

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

(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one (PubChem CID 103454263) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one
PubChem CID103454263
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one
SMILESCC/C=C/C(=O)CC1Cc2ccccc21
InChIInChI=1S/C14H16O/c1-2-3-7-13(15)10-12-9-11-6-4-5-8-14(11)12/h3-8,12H,2,9-10H2,1H3/b7-3+
InChIKeyXCDHBLAKICALFV-XVNBXDOJSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one
CID 103457883
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
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
CID 103446722
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-(dimethylamino)-3-ethylpentan-2-one
CID 79065647
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(propylamino)propan-2-one
CID 116562836
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-propoxypropan-2-one
CID 66416837
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one
CID 116707484
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one
CID 79052298
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-butan-2-ylsulfanylpropan-2-one
CID 66417800
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000

Frequently Asked Questions

What is the IUPAC name of (E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one?
The IUPAC name of (E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one (CID 103454263) is (E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one.
What is the SMILES notation for (E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one?
The canonical SMILES for (E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one is CC/C=C/C(=O)CC1Cc2ccccc21.
What is the InChIKey of (E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one?
The InChIKey is XCDHBLAKICALFV-XVNBXDOJSA-N. The full InChI is InChI=1S/C14H16O/c1-2-3-7-13(15)10-12-9-11-6-4-5-8-14(11)12/h3-8,12H,2,9-10H2,1H3/b7-3+.
What are the key properties of (E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one?
(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-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 (E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one is sourced from PubChem (CID 103454263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).