3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one

C9H8O3 — CID 4168555

IUPAC3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCC(=O)c1ccccc(=O)c1O
InChIInChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(11)9(7)12/h2-5H,1H3,(H,11,12)
InChIKeyYLDBJRKADCOALL-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.95
Rot. Bonds1

About 3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one

3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 4168555) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID4168555
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCC(=O)c1ccccc(=O)c1O
InChIInChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(11)9(7)12/h2-5H,1H3,(H,11,12)
InChIKeyYLDBJRKADCOALL-UHFFFAOYSA-N
XLogP0.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 4168555) is 3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one is CC(=O)c1ccccc(=O)c1O.
What is the InChIKey of 3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is YLDBJRKADCOALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(11)9(7)12/h2-5H,1H3,(H,11,12).
What are the key properties of 3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 164.16 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 4168555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).