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'}

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

4-Ethoxycarbonyl-1-(2-ethoxy-2-oxoethyl)-2-(fluoromethyl)-3-oxocyclohexan-1-olate
CID 135010853
Diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3696007
Diethyl 4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 4364920
[3-Hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate
CID 57158292
3-(1-(Methoxycarbonyl)-2-oxocyclohexyl)butanoic acid
CID 495236
methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate
CID 10593242
Diethyl 4-hydroxy-2-isopropyl-4-methyl-6-oxo-cyclohexane-1,3-dicarboxylate
CID 129747089
Diethyl 4-hydroxy-4-methyl-6-oxo-2-propyl-cyclohexane-1,3-dicarboxylate
CID 129747098
Diisopropyl 6-hydroxy-6-methyl-4-oxocyclohexane-1,3-dicarboxylate
CID 129755059
trans-dimethyl (3R,4R)-3-acetyl-4-methylcyclohexane-1,1-dicarboxylate
CID 132567600
dimethyl (1S,3S,4aR,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3-dicarboxylate
CID 134905751
trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate
CID 139054519

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).