dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate

C12H16O5 — CID 102078760

IUPACdimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)=C(CC=O)C1
InChIInChI=1S/C12H16O5/c1-8-6-12(10(14)16-2,11(15)17-3)7-9(8)4-5-13/h5H,4,6-7H2,1-3H3
InChIKeyNJUPCFIGGRHRKU-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.02
Rot. Bonds4

About dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 102078760) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate
PubChem CID102078760
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namedimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)=C(CC=O)C1
InChIInChI=1S/C12H16O5/c1-8-6-12(10(14)16-2,11(15)17-3)7-9(8)4-5-13/h5H,4,6-7H2,1-3H3
InChIKeyNJUPCFIGGRHRKU-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate (CID 102078760) is dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C)=C(CC=O)C1.
What is the InChIKey of dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is NJUPCFIGGRHRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-8-6-12(10(14)16-2,11(15)17-3)7-9(8)4-5-13/h5H,4,6-7H2,1-3H3.
What are the key properties of dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-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 dimethyl 3-methyl-4-(2-oxoethyl)cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 102078760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).