2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one

C11H12O — CID 2752735

IUPAC2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one
SMILESCc1cc(C)c2c(c1C)CC2=O
InChIInChI=1S/C11H12O/c1-6-4-7(2)11-9(8(6)3)5-10(11)12/h4H,5H2,1-3H3
InChIKeyOVZUJANOCKWRBN-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.35
Rot. Bonds

About 2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one

2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one (PubChem CID 2752735) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one.

Molecular Properties

Compound Name2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one
PubChem CID2752735
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one
SMILESCc1cc(C)c2c(c1C)CC2=O
InChIInChI=1S/C11H12O/c1-6-4-7(2)11-9(8(6)3)5-10(11)12/h4H,5H2,1-3H3
InChIKeyOVZUJANOCKWRBN-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one?
The IUPAC name of 2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one (CID 2752735) is 2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one.
What is the SMILES notation for 2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one?
The canonical SMILES for 2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one is Cc1cc(C)c2c(c1C)CC2=O.
What is the InChIKey of 2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one?
The InChIKey is OVZUJANOCKWRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-6-4-7(2)11-9(8(6)3)5-10(11)12/h4H,5H2,1-3H3.
What are the key properties of 2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one?
2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one has a molecular weight of 160.22 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethylbicyclo[4.2.0]octa-1,3,5-trien-7-one is sourced from PubChem (CID 2752735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).