diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate

C12H16O6 — CID 54719769

IUPACdiethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(O)CC(C(=O)OCC)C(=O)C1
InChIInChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7,14H,3-6H2,1-2H3
InChIKeyKYGAAFZGSRPJAO-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.90
Rot. Bonds4

About diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate

diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate (PubChem CID 54719769) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate
PubChem CID54719769
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namediethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(O)CC(C(=O)OCC)C(=O)C1
InChIInChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7,14H,3-6H2,1-2H3
InChIKeyKYGAAFZGSRPJAO-UHFFFAOYSA-N
XLogP0.90
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.90
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

Fujikurin D
CID 122183676
(3R,4R)-3-acetyloxy-6-oxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexene-1-carboxylic acid
CID 101839343
3-(1-Hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione
CID 132558393
3-Hydroxy-5-oxo-4-butyryl-cyclohex-3-ene-1-carboxylic acid ethyl ester
CID 13391525
(R)-4-(4-hydroxy-6-methyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonyl)cyclohexane-1-carboxylic acid
CID 165368364
(R)-4-hydroxy-6-methyl-3-((1r,4R)-4-methylcyclohexane-1-carbonyl)-5,6-dihydro-2H-pyran-2-one
CID 165368374
(R)-4-hydroxy-6-methyl-3-(4-(tetrahydro-2H-pyran-4-yl)butanoyl)-5,6-dihydro-2H-pyran-2-one
CID 165368391
Tetrahydro derivative of italicinic acid
CID 54688594
ethyl (6R)-2-hydroxy-6-(2-oxobutyl)cyclohexene-1-carboxylate
CID 54688193
ethyl (6R)-2-hydroxy-6-(2-oxohexyl)cyclohexene-1-carboxylate
CID 54688195
ethyl (6R)-2-hydroxy-6-(4-methyl-2-oxopentyl)cyclohexene-1-carboxylate
CID 54688196
2-(3-Methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid
CID 11955115

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate (CID 54719769) is diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate is CCOC(=O)C1=C(O)CC(C(=O)OCC)C(=O)C1.
What is the InChIKey of diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate?
The InChIKey is KYGAAFZGSRPJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7,14H,3-6H2,1-2H3.
What are the key properties of diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate?
diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate is sourced from PubChem (CID 54719769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).