diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate

C12H18O4 — CID 10977178

IUPACdiethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C)C1
InChIInChI=1S/C12H18O4/c1-4-15-10(13)12(11(14)16-5-2)7-6-9(3)8-12/h6H,4-5,7-8H2,1-3H3
InChIKeySNOPMSXDMMRDGF-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds4

About diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate

diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate (PubChem CID 10977178) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
PubChem CID10977178
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C)C1
InChIInChI=1S/C12H18O4/c1-4-15-10(13)12(11(14)16-5-2)7-6-9(3)8-12/h6H,4-5,7-8H2,1-3H3
InChIKeySNOPMSXDMMRDGF-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate (CID 10977178) is diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C(C)C1.
What is the InChIKey of diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is SNOPMSXDMMRDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-15-10(13)12(11(14)16-5-2)7-6-9(3)8-12/h6H,4-5,7-8H2,1-3H3.
What are the key properties of diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10977178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).