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

C10H12O6 — CID 15322976

IUPACdimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate
SMILESCOC(=O)C1CC(O)(C(=O)OC)C=CC1=O
InChIInChI=1S/C10H12O6/c1-15-8(12)6-5-10(14,9(13)16-2)4-3-7(6)11/h3-4,6,14H,5H2,1-2H3
InChIKeyDLPQHQROIZZHAC-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.79
Rot. Bonds2

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

dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate (PubChem CID 15322976) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate
PubChem CID15322976
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate
SMILESCOC(=O)C1CC(O)(C(=O)OC)C=CC1=O
InChIInChI=1S/C10H12O6/c1-15-8(12)6-5-10(14,9(13)16-2)4-3-7(6)11/h3-4,6,14H,5H2,1-2H3
InChIKeyDLPQHQROIZZHAC-UHFFFAOYSA-N
XLogP-0.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-acetyl-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 15322978
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
1-Hydroxy-3-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylic acid
CID 152059182
Dimethyl 1-hydroxy-4-oxocyclopent-2-ene-1,2-dicarboxylate
CID 15723146
2-Hydroxy-1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylic acid
CID 22483917

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The IUPAC name of dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate (CID 15322976) is dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate is COC(=O)C1CC(O)(C(=O)OC)C=CC1=O.
What is the InChIKey of dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The InChIKey is DLPQHQROIZZHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-15-8(12)6-5-10(14,9(13)16-2)4-3-7(6)11/h3-4,6,14H,5H2,1-2H3.
What are the key properties of dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate?
dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate has a molecular weight of 228.20 g/mol, XLogP of -0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-hydroxy-6-oxocyclohex-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 15322976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).