diethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate

C12H16O5 — CID 14451088

IUPACdiethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=CC1=O
InChIInChI=1S/C12H16O5/c1-4-16-10(14)12(11(15)17-5-2)7-8(3)6-9(12)13/h6H,4-5,7H2,1-3H3
InChIKeyWLAMGAINMUJHHD-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.02
Rot. Bonds4

About diethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate

diethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate (PubChem CID 14451088) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is diethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate
PubChem CID14451088
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namediethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=CC1=O
InChIInChI=1S/C12H16O5/c1-4-16-10(14)12(11(15)17-5-2)7-8(3)6-9(12)13/h6H,4-5,7H2,1-3H3
InChIKeyWLAMGAINMUJHHD-UHFFFAOYSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.02
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-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate (CID 14451088) is diethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)=CC1=O.
What is the InChIKey of diethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is WLAMGAINMUJHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-16-10(14)12(11(15)17-5-2)7-8(3)6-9(12)13/h6H,4-5,7H2,1-3H3.
What are the key properties of diethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate?
diethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-2-oxocyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 14451088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).