4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid

C9H10O5 — CID 14371523

IUPAC4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)C1=C(O)CC(C(=O)O)CC1=O
InChIInChI=1S/C9H10O5/c1-4(10)8-6(11)2-5(9(13)14)3-7(8)12/h5,11H,2-3H2,1H3,(H,13,14)
InChIKeyUQSWBBDGYQWXAV-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.45
Rot. Bonds2

About 4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid

4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 14371523) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID14371523
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)C1=C(O)CC(C(=O)O)CC1=O
InChIInChI=1S/C9H10O5/c1-4(10)8-6(11)2-5(9(13)14)3-7(8)12/h5,11H,2-3H2,1H3,(H,13,14)
InChIKeyUQSWBBDGYQWXAV-UHFFFAOYSA-N
XLogP0.45
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid 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

Trinexapac
CID 14371531
3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
alpha-Tocopheronic acid
CID 67764516
7-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 19088066
5,5,5-Trifluoro-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid
CID 14471247
Calcium 3-oxido-4-propionyl-5-oxo3-cyclohexenecarboxylate
CID 129690275
3-Hydroxy-5-oxo-4-propionylcyclohex-3-enecarboxylic acid
CID 86385
3-Hydroxy-5-oxo-4-propionyl-cyclohex-3-ene-1-pentanoic acid
CID 85616041
trans-3,4-Dimethyl-3-cyclohexene-1,2-dicarboxylic acid
CID 129806908
CID 156588709
CID 156588709
2,5-dioxo-4,6,7,8-tetrahydro-3H-chromene-7-carboxylic acid
CID 10584550
3-Chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
CID 10751969

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid (CID 14371523) is 4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid is CC(=O)C1=C(O)CC(C(=O)O)CC1=O.
What is the InChIKey of 4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is UQSWBBDGYQWXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-4(10)8-6(11)2-5(9(13)14)3-7(8)12/h5,11H,2-3H2,1H3,(H,13,14).
What are the key properties of 4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid?
4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 198.17 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 14371523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).