diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate

C13H18O5 — CID 132821028

IUPACdiethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(=O)C=C(C)C1C(=O)OCC
InChIInChI=1S/C13H18O5/c1-4-17-12(15)10-7-9(14)6-8(3)11(10)13(16)18-5-2/h6,10-11H,4-5,7H2,1-3H3
InChIKeyFEOZQZFWTRUJDF-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.26
Rot. Bonds4

About diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate

diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate (PubChem CID 132821028) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate
PubChem CID132821028
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namediethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(=O)C=C(C)C1C(=O)OCC
InChIInChI=1S/C13H18O5/c1-4-17-12(15)10-7-9(14)6-8(3)11(10)13(16)18-5-2/h6,10-11H,4-5,7H2,1-3H3
InChIKeyFEOZQZFWTRUJDF-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate (CID 132821028) is diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate is CCOC(=O)C1CC(=O)C=C(C)C1C(=O)OCC.
What is the InChIKey of diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is FEOZQZFWTRUJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-17-12(15)10-7-9(14)6-8(3)11(10)13(16)18-5-2/h6,10-11H,4-5,7H2,1-3H3.
What are the key properties of diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate?
diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 132821028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).