diethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate

C24H26O5 — CID 4544964

IUPACdiethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)CC(=O)CC1c1ccccc1
InChIInChI=1S/C24H26O5/c1-3-28-22(26)24(23(27)29-4-2)20(17-11-7-5-8-12-17)15-19(25)16-21(24)18-13-9-6-10-14-18/h5-14,20-21H,3-4,15-16H2,1-2H3
InChIKeyKTKROEZNXTXIOY-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.03
Rot. Bonds6

About diethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate

diethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate (PubChem CID 4544964) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is diethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
PubChem CID4544964
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Namediethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)CC(=O)CC1c1ccccc1
InChIInChI=1S/C24H26O5/c1-3-28-22(26)24(23(27)29-4-2)20(17-11-7-5-8-12-17)15-19(25)16-21(24)18-13-9-6-10-14-18/h5-14,20-21H,3-4,15-16H2,1-2H3
InChIKeyKTKROEZNXTXIOY-UHFFFAOYSA-N
XLogP4.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate (CID 4544964) is diethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccccc2)CC(=O)CC1c1ccccc1.
What is the InChIKey of diethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate?
The InChIKey is KTKROEZNXTXIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-3-28-22(26)24(23(27)29-4-2)20(17-11-7-5-8-12-17)15-19(25)16-21(24)18-13-9-6-10-14-18/h5-14,20-21H,3-4,15-16H2,1-2H3.
What are the key properties of diethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate?
diethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate has a molecular weight of 394.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 4544964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).