2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one

C16H16O4 — CID 139071414

IUPAC2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(O)c(=O)cc1.Cc1ccc(O)c(=O)cc1
InChIInChI=1S/2C8H8O2/c2*1-6-2-4-7(9)8(10)5-3-6/h2*2-5H,1H3,(H,9,10)
InChIKeySKZPECJMTQBWDG-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.12
Rot. Bonds

About 2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one

2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 139071414) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one
PubChem CID139071414
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(O)c(=O)cc1.Cc1ccc(O)c(=O)cc1
InChIInChI=1S/2C8H8O2/c2*1-6-2-4-7(9)8(10)5-3-6/h2*2-5H,1H3,(H,9,10)
InChIKeySKZPECJMTQBWDG-UHFFFAOYSA-N
XLogP2.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-hydroxy-5-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-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one (CID 139071414) is 2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one is Cc1ccc(O)c(=O)cc1.Cc1ccc(O)c(=O)cc1.
What is the InChIKey of 2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is SKZPECJMTQBWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O2/c2*1-6-2-4-7(9)8(10)5-3-6/h2*2-5H,1H3,(H,9,10).
What are the key properties of 2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 272.30 g/mol, XLogP of 2.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 139071414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).