bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C21H27ClO8 — CID 3657598

IUPACbis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCCOC)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClO8/c1-21(26)12-15(23)17(19(24)29-10-8-27-2)16(13-4-6-14(22)7-5-13)18(21)20(25)30-11-9-28-3/h4-7,16-18,26H,8-12H2,1-3H3
InChIKeyXDEMGJMCDOZVRB-UHFFFAOYSA-N
MW442.89 g/mol
LogP1.76
Rot. Bonds9

About bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 3657598) has the molecular formula C21H27ClO8 and a molecular weight of 442.89 g/mol. Its IUPAC name is bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID3657598
Molecular FormulaC21H27ClO8
Molecular Weight442.89 g/mol
Exact Mass442.14
IUPAC Namebis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCCOC)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClO8/c1-21(26)12-15(23)17(19(24)29-10-8-27-2)16(13-4-6-14(22)7-5-13)18(21)20(25)30-11-9-28-3/h4-7,16-18,26H,8-12H2,1-3H3
InChIKeyXDEMGJMCDOZVRB-UHFFFAOYSA-N
XLogP1.76
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.89
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 3657598) is bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is COCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCCOC)C1c1ccc(Cl)cc1.
What is the InChIKey of bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is XDEMGJMCDOZVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO8/c1-21(26)12-15(23)17(19(24)29-10-8-27-2)16(13-4-6-14(22)7-5-13)18(21)20(25)30-11-9-28-3/h4-7,16-18,26H,8-12H2,1-3H3.
What are the key properties of bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 442.89 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl) 2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 3657598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).