dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate

C13H20O6 — CID 57337400

IUPACdimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(C)(O)C(C(C)=O)C1
InChIInChI=1S/C13H20O6/c1-8(14)9-7-13(10(15)18-3,11(16)19-4)6-5-12(9,2)17/h9,17H,5-7H2,1-4H3
InChIKeyILQFFRIUCNRFMV-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.46
Rot. Bonds3

About dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate

dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate (PubChem CID 57337400) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
PubChem CID57337400
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namedimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(C)(O)C(C(C)=O)C1
InChIInChI=1S/C13H20O6/c1-8(14)9-7-13(10(15)18-3,11(16)19-4)6-5-12(9,2)17/h9,17H,5-7H2,1-4H3
InChIKeyILQFFRIUCNRFMV-UHFFFAOYSA-N
XLogP0.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.46
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 dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate (CID 57337400) is dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCC(C)(O)C(C(C)=O)C1.
What is the InChIKey of dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate?
The InChIKey is ILQFFRIUCNRFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-8(14)9-7-13(10(15)18-3,11(16)19-4)6-5-12(9,2)17/h9,17H,5-7H2,1-4H3.
What are the key properties of dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate?
dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-acetyl-4-hydroxy-4-methylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 57337400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).