2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one

C12H14O — CID 157060822

IUPAC2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccccc(C2CCC2)c1=O
InChIInChI=1S/C12H14O/c1-9-5-2-3-8-11(12(9)13)10-6-4-7-10/h2-3,5,8,10H,4,6-7H2,1H3
InChIKeyQBACXOLSKXXSQH-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.62
Rot. Bonds1

About 2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one

2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 157060822) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one
PubChem CID157060822
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccccc(C2CCC2)c1=O
InChIInChI=1S/C12H14O/c1-9-5-2-3-8-11(12(9)13)10-6-4-7-10/h2-3,5,8,10H,4,6-7H2,1H3
InChIKeyQBACXOLSKXXSQH-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-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-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one (CID 157060822) is 2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one is Cc1ccccc(C2CCC2)c1=O.
What is the InChIKey of 2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is QBACXOLSKXXSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-9-5-2-3-8-11(12(9)13)10-6-4-7-10/h2-3,5,8,10H,4,6-7H2,1H3.
What are the key properties of 2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one?
2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 174.24 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-7-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 157060822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).