4-acetylcyclohepta-2,4,6-trien-1-one

C9H8O2 — CID 45085895

IUPAC4-acetylcyclohepta-2,4,6-trien-1-one
SMILESCC(=O)c1cccc(=O)cc1
InChIInChI=1S/C9H8O2/c1-7(10)8-3-2-4-9(11)6-5-8/h2-6H,1H3
InChIKeyLJNNEYMKSLZPRH-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.25
Rot. Bonds1

About 4-acetylcyclohepta-2,4,6-trien-1-one

4-acetylcyclohepta-2,4,6-trien-1-one (PubChem CID 45085895) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 4-acetylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4-acetylcyclohepta-2,4,6-trien-1-one
PubChem CID45085895
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name4-acetylcyclohepta-2,4,6-trien-1-one
SMILESCC(=O)c1cccc(=O)cc1
InChIInChI=1S/C9H8O2/c1-7(10)8-3-2-4-9(11)6-5-8/h2-6H,1H3
InChIKeyLJNNEYMKSLZPRH-UHFFFAOYSA-N
XLogP1.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-acetylcyclohepta-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

Related Compounds

1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
1-(4-acetylphenyl)ethanone;methane
CID 159515104
iron;1-phenylethanone
CID 70488357
lithium 1-phenylethanone
CID 22269591
acetic acid;1-phenylethanone
CID 159392478
potassium 1-phenylethanone
CID 19980201
1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
CID 10669604
1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride
CID 160876717
1-(4-fluorophenyl)ethanone;methanol
CID 160697688

Frequently Asked Questions

What is the IUPAC name of 4-acetylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4-acetylcyclohepta-2,4,6-trien-1-one (CID 45085895) is 4-acetylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4-acetylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4-acetylcyclohepta-2,4,6-trien-1-one is CC(=O)c1cccc(=O)cc1.
What is the InChIKey of 4-acetylcyclohepta-2,4,6-trien-1-one?
The InChIKey is LJNNEYMKSLZPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c1-7(10)8-3-2-4-9(11)6-5-8/h2-6H,1H3.
What are the key properties of 4-acetylcyclohepta-2,4,6-trien-1-one?
4-acetylcyclohepta-2,4,6-trien-1-one has a molecular weight of 148.16 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 45085895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).