methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

C10H12O5 — CID 15322978

IUPACmethyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C=CC(=O)C(C(C)=O)C1
InChIInChI=1S/C10H12O5/c1-6(11)7-5-10(14,9(13)15-2)4-3-8(7)12/h3-4,7,14H,5H2,1-2H3
InChIKeyAVSOTKCADMZNFM-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.38
Rot. Bonds2

About methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 15322978) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID15322978
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namemethyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C=CC(=O)C(C(C)=O)C1
InChIInChI=1S/C10H12O5/c1-6(11)7-5-10(14,9(13)15-2)4-3-8(7)12/h3-4,7,14H,5H2,1-2H3
InChIKeyAVSOTKCADMZNFM-UHFFFAOYSA-N
XLogP-0.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate 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

Ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135080457
Dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 15322976
Dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 15329599
Methyl 2-hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-enecarboxylate
CID 18755506
Methyl 5-butyryl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 21086214
2-Methylpropyl 1-hydroxy-6-(2-methylpropoxy)-4-oxocyclohex-2-ene-1-carboxylate
CID 56984303
Ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 90837162
Methyl 1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 141037498
2-Hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid
CID 22483917
methyl (2R)-2-hydroxy-2-[(1R)-4-oxocyclopent-2-en-1-yl]acetate
CID 56646951
Methyl 2-hydroxy-2-(4-oxocyclopent-2-en-1-yl)acetate
CID 76384822

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (CID 15322978) is methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)C1(O)C=CC(=O)C(C(C)=O)C1.
What is the InChIKey of methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is AVSOTKCADMZNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-6(11)7-5-10(14,9(13)15-2)4-3-8(7)12/h3-4,7,14H,5H2,1-2H3.
What are the key properties of methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 212.20 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 15322978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).