diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate

C18H20O6 — CID 611620

IUPACdiethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(=O)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C18H20O6/c1-3-23-17(21)15-12(19)10-13(20)16(18(22)24-4-2)14(15)11-8-6-5-7-9-11/h5-9,14-16H,3-4,10H2,1-2H3
InChIKeyWUYSYSSMKKOSRN-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.67
Rot. Bonds5

About diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate

diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate (PubChem CID 611620) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
PubChem CID611620
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Namediethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(=O)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C18H20O6/c1-3-23-17(21)15-12(19)10-13(20)16(18(22)24-4-2)14(15)11-8-6-5-7-9-11/h5-9,14-16H,3-4,10H2,1-2H3
InChIKeyWUYSYSSMKKOSRN-UHFFFAOYSA-N
XLogP1.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
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 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate (CID 611620) is diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate is CCOC(=O)C1C(=O)CC(=O)C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate?
The InChIKey is WUYSYSSMKKOSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-3-23-17(21)15-12(19)10-13(20)16(18(22)24-4-2)14(15)11-8-6-5-7-9-11/h5-9,14-16H,3-4,10H2,1-2H3.
What are the key properties of diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate?
diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate has a molecular weight of 332.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 611620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).