diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate

C14H22O6 — CID 3696007

IUPACdiethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1C
InChIInChI=1S/C14H22O6/c1-5-19-12(16)10-8(3)11(13(17)20-6-2)14(4,18)7-9(10)15/h8,10-11,18H,5-7H2,1-4H3
InChIKeyOCWRIZLQAKGMPN-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.70
Rot. Bonds4

About diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate

diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 3696007) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID3696007
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namediethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1C
InChIInChI=1S/C14H22O6/c1-5-19-12(16)10-8(3)11(13(17)20-6-2)14(4,18)7-9(10)15/h8,10-11,18H,5-7H2,1-4H3
InChIKeyOCWRIZLQAKGMPN-UHFFFAOYSA-N
XLogP0.70
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.70
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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Frequently Asked Questions

What is the IUPAC name of diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate (CID 3696007) is diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1C.
What is the InChIKey of diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is OCWRIZLQAKGMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-19-12(16)10-8(3)11(13(17)20-6-2)14(4,18)7-9(10)15/h8,10-11,18H,5-7H2,1-4H3.
What are the key properties of diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 286.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 3696007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).