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

C15H20O2 — CID 105112362

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one
SMILESCCOCCCC(=O)CC1Cc2ccccc21
InChIInChI=1S/C15H20O2/c1-2-17-9-5-7-14(16)11-13-10-12-6-3-4-8-15(12)13/h3-4,6,8,13H,2,5,7,9-11H2,1H3
InChIKeyOYZJAFVCSCBVDP-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.10
Rot. Bonds7

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one (PubChem CID 105112362) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one
PubChem CID105112362
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one
SMILESCCOCCCC(=O)CC1Cc2ccccc21
InChIInChI=1S/C15H20O2/c1-2-17-9-5-7-14(16)11-13-10-12-6-3-4-8-15(12)13/h3-4,6,8,13H,2,5,7,9-11H2,1H3
InChIKeyOYZJAFVCSCBVDP-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(propylamino)propan-2-one
CID 116562836
4-propoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 105082812
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one
CID 105112292
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-butan-2-ylsulfanylpropan-2-one
CID 66417800
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-(3,5-dimethylphenyl)propan-2-one
CID 66417603
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945681
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223188
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
CID 105112285
(E)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-3-en-2-one
CID 103454263

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one (CID 105112362) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one is CCOCCCC(=O)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one?
The InChIKey is OYZJAFVCSCBVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-2-17-9-5-7-14(16)11-13-10-12-6-3-4-8-15(12)13/h3-4,6,8,13H,2,5,7,9-11H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 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)-5-ethoxypentan-2-one is sourced from PubChem (CID 105112362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).