1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone

C11H12O2 — CID 11378812

IUPAC1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone
SMILESCC(=O)C1=CC=CC=C(C(C)=O)C1
InChIInChI=1S/C11H12O2/c1-8(12)10-5-3-4-6-11(7-10)9(2)13/h3-6H,7H2,1-2H3
InChIKeyXKMZJRJLCVGDMI-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.98
Rot. Bonds2

About 1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone

1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone (PubChem CID 11378812) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone
PubChem CID11378812
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone
SMILESCC(=O)C1=CC=CC=C(C(C)=O)C1
InChIInChI=1S/C11H12O2/c1-8(12)10-5-3-4-6-11(7-10)9(2)13/h3-6H,7H2,1-2H3
InChIKeyXKMZJRJLCVGDMI-UHFFFAOYSA-N
XLogP1.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone 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 1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone?
The IUPAC name of 1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone (CID 11378812) is 1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone.
What is the SMILES notation for 1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone?
The canonical SMILES for 1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone is CC(=O)C1=CC=CC=C(C(C)=O)C1.
What is the InChIKey of 1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone?
The InChIKey is XKMZJRJLCVGDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-8(12)10-5-3-4-6-11(7-10)9(2)13/h3-6H,7H2,1-2H3.
What are the key properties of 1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone?
1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone has a molecular weight of 176.21 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone is sourced from PubChem (CID 11378812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).