diethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate

C12H18O4 — CID 533784

IUPACdiethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1C=C(C)CC1C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-15-11(13)9-6-8(3)7-10(9)12(14)16-5-2/h6,9-10H,4-5,7H2,1-3H3
InChIKeyDOMFNBVJSLGLPO-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds4

About diethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate

diethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate (PubChem CID 533784) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate
PubChem CID533784
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1C=C(C)CC1C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-15-11(13)9-6-8(3)7-10(9)12(14)16-5-2/h6,9-10H,4-5,7H2,1-3H3
InChIKeyDOMFNBVJSLGLPO-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate (CID 533784) is diethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate is CCOC(=O)C1C=C(C)CC1C(=O)OCC.
What is the InChIKey of diethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate?
The InChIKey is DOMFNBVJSLGLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-15-11(13)9-6-8(3)7-10(9)12(14)16-5-2/h6,9-10H,4-5,7H2,1-3H3.
What are the key properties of diethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate?
diethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methylcyclopent-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 533784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).