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

C15H20O2 — CID 116707484

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one
SMILESCCOC(CC)C(=O)CC1Cc2ccccc21
InChIInChI=1S/C15H20O2/c1-3-15(17-4-2)14(16)10-12-9-11-7-5-6-8-13(11)12/h5-8,12,15H,3-4,9-10H2,1-2H3
InChIKeyAMDLTMNKUHXXOJ-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.10
Rot. Bonds6

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one (PubChem CID 116707484) 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)-3-ethoxypentan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one
PubChem CID116707484
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one
SMILESCCOC(CC)C(=O)CC1Cc2ccccc21
InChIInChI=1S/C15H20O2/c1-3-15(17-4-2)14(16)10-12-9-11-7-5-6-8-13(11)12/h5-8,12,15H,3-4,9-10H2,1-2H3
InChIKeyAMDLTMNKUHXXOJ-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062
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-methoxy-3-methylbutan-2-one
CID 79197153
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
3-ethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 64540894
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine
CID 81093918
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-ethoxypentan-2-one
CID 105112362
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-propoxypropan-2-one
CID 66416837
(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-hydroxy-3-methylpentan-2-one
CID 103446722

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one (CID 116707484) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one is CCOC(CC)C(=O)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one?
The InChIKey is AMDLTMNKUHXXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-15(17-4-2)14(16)10-12-9-11-7-5-6-8-13(11)12/h5-8,12,15H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethoxypentan-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.10, 6 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)-3-ethoxypentan-2-one is sourced from PubChem (CID 116707484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).