diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate

C18H28O8 — CID 159778737

IUPACdiethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate
SMILESCCOC(=O)C1(C(=O)OCC)CC=CC1.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C11H16O4.C7H12O4/c1-3-14-9(12)11(7-5-6-8-11)10(13)15-4-2;1-3-10-6(8)5-7(9)11-4-2/h5-6H,3-4,7-8H2,1-2H3;3-5H2,1-2H3
InChIKeyNHBWLBANAFOZSX-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.95
Rot. Bonds8

About diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate

diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate (PubChem CID 159778737) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate.

Molecular Properties

Compound Namediethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate
PubChem CID159778737
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Namediethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate
SMILESCCOC(=O)C1(C(=O)OCC)CC=CC1.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C11H16O4.C7H12O4/c1-3-14-9(12)11(7-5-6-8-11)10(13)15-4-2;1-3-10-6(8)5-7(9)11-4-2/h5-6H,3-4,7-8H2,1-2H3;3-5H2,1-2H3
InChIKeyNHBWLBANAFOZSX-UHFFFAOYSA-N
XLogP1.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate?
The IUPAC name of diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate (CID 159778737) is diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate.
What is the SMILES notation for diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate?
The canonical SMILES for diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate is CCOC(=O)C1(C(=O)OCC)CC=CC1.CCOC(=O)CC(=O)OCC.
What is the InChIKey of diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate?
The InChIKey is NHBWLBANAFOZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4.C7H12O4/c1-3-14-9(12)11(7-5-6-8-11)10(13)15-4-2;1-3-10-6(8)5-7(9)11-4-2/h5-6H,3-4,7-8H2,1-2H3;3-5H2,1-2H3.
What are the key properties of diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate?
diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate has a molecular weight of 372.41 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate is sourced from PubChem (CID 159778737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).