5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one

C11H12O3 — CID 12873325

IUPAC5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1C(=O)C=CC(O)=C1C(C)=O
InChIInChI=1S/C11H12O3/c1-3-4-8-9(13)5-6-10(14)11(8)7(2)12/h3,5-6,8,14H,1,4H2,2H3
InChIKeyBVWYTPDKYMQKHI-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.72
Rot. Bonds3

About 5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one

5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one (PubChem CID 12873325) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
PubChem CID12873325
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1C(=O)C=CC(O)=C1C(C)=O
InChIInChI=1S/C11H12O3/c1-3-4-8-9(13)5-6-10(14)11(8)7(2)12/h3,5-6,8,14H,1,4H2,2H3
InChIKeyBVWYTPDKYMQKHI-UHFFFAOYSA-N
XLogP1.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-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 5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The IUPAC name of 5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one (CID 12873325) is 5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one is C=CCC1C(=O)C=CC(O)=C1C(C)=O.
What is the InChIKey of 5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The InChIKey is BVWYTPDKYMQKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-4-8-9(13)5-6-10(14)11(8)7(2)12/h3,5-6,8,14H,1,4H2,2H3.
What are the key properties of 5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one?
5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one has a molecular weight of 192.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 12873325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).