diethyl 4-oxocyclohexane-1,1-dicarboxylate

C12H18O5 — CID 2776071

IUPACdiethyl 4-oxocyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(=O)CC1
InChIInChI=1S/C12H18O5/c1-3-16-10(14)12(11(15)17-4-2)7-5-9(13)6-8-12/h3-8H2,1-2H3
InChIKeyGDAVCKWOYPPSEU-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.24
Rot. Bonds4

About diethyl 4-oxocyclohexane-1,1-dicarboxylate

diethyl 4-oxocyclohexane-1,1-dicarboxylate (PubChem CID 2776071) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 4-oxocyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-oxocyclohexane-1,1-dicarboxylate
PubChem CID2776071
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 4-oxocyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(=O)CC1
InChIInChI=1S/C12H18O5/c1-3-16-10(14)12(11(15)17-4-2)7-5-9(13)6-8-12/h3-8H2,1-2H3
InChIKeyGDAVCKWOYPPSEU-UHFFFAOYSA-N
XLogP1.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.24
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-oxocyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl 4-oxocyclohexane-1,1-dicarboxylate (CID 2776071) is diethyl 4-oxocyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-oxocyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-oxocyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(=O)CC1.
What is the InChIKey of diethyl 4-oxocyclohexane-1,1-dicarboxylate?
The InChIKey is GDAVCKWOYPPSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-16-10(14)12(11(15)17-4-2)7-5-9(13)6-8-12/h3-8H2,1-2H3.
What are the key properties of diethyl 4-oxocyclohexane-1,1-dicarboxylate?
diethyl 4-oxocyclohexane-1,1-dicarboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-oxocyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 2776071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).