diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate

C16H24O4 — CID 101198583

IUPACdiethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCC/C=C/C1=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C16H24O4/c1-4-7-8-9-13-10-11-16(12-13,14(17)19-5-2)15(18)20-6-3/h8-10H,4-7,11-12H2,1-3H3/b9-8+
InChIKeyACTHETYKHCDZQX-CMDGGOBGSA-N
MW280.36 g/mol
LogP3.18
Rot. Bonds7

About diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate

diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 101198583) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID101198583
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCC/C=C/C1=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C16H24O4/c1-4-7-8-9-13-10-11-16(12-13,14(17)19-5-2)15(18)20-6-3/h8-10H,4-7,11-12H2,1-3H3/b9-8+
InChIKeyACTHETYKHCDZQX-CMDGGOBGSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate (CID 101198583) is diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate is CCC/C=C/C1=CCC(C(=O)OCC)(C(=O)OCC)C1.
What is the InChIKey of diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is ACTHETYKHCDZQX-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-7-8-9-13-10-11-16(12-13,14(17)19-5-2)15(18)20-6-3/h8-10H,4-7,11-12H2,1-3H3/b9-8+.
What are the key properties of diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101198583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).