dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate

C11H14O6 — CID 15329599

IUPACdimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)C=CC(O)(C(=O)OC)C1C
InChIInChI=1S/C11H14O6/c1-6-8(9(13)16-2)7(12)4-5-11(6,15)10(14)17-3/h4-6,8,15H,1-3H3
InChIKeyLLOYGBJGQZAAHP-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.55
Rot. Bonds2

About dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate

dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate (PubChem CID 15329599) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
PubChem CID15329599
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namedimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)C=CC(O)(C(=O)OC)C1C
InChIInChI=1S/C11H14O6/c1-6-8(9(13)16-2)7(12)4-5-11(6,15)10(14)17-3/h4-6,8,15H,1-3H3
InChIKeyLLOYGBJGQZAAHP-UHFFFAOYSA-N
XLogP-0.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate 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

Dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 15322976
Methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 15322978
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
5,6-Diacetyl-4,5-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 66755657
Ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 90837162
1-Hydroxy-3-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylic acid
CID 152059182

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The IUPAC name of dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate (CID 15329599) is dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate is COC(=O)C1C(=O)C=CC(O)(C(=O)OC)C1C.
What is the InChIKey of dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The InChIKey is LLOYGBJGQZAAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-6-8(9(13)16-2)7(12)4-5-11(6,15)10(14)17-3/h4-6,8,15H,1-3H3.
What are the key properties of dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate?
dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate has a molecular weight of 242.23 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-hydroxy-2-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 15329599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).