diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate

C19H22O4 — CID 10935929

IUPACdiethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(/C=C/c2ccccc2)C1
InChIInChI=1S/C19H22O4/c1-3-22-17(20)19(18(21)23-4-2)13-12-16(14-19)11-10-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3/b11-10+
InChIKeyUOCPDNRCPAMLMQ-ZHACJKMWSA-N
MW314.38 g/mol
LogP3.53
Rot. Bonds6

About diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate

diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 10935929) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID10935929
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Namediethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(/C=C/c2ccccc2)C1
InChIInChI=1S/C19H22O4/c1-3-22-17(20)19(18(21)23-4-2)13-12-16(14-19)11-10-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3/b11-10+
InChIKeyUOCPDNRCPAMLMQ-ZHACJKMWSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.53
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)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate (CID 10935929) is diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C(/C=C/c2ccccc2)C1.
What is the InChIKey of diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is UOCPDNRCPAMLMQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H22O4/c1-3-22-17(20)19(18(21)23-4-2)13-12-16(14-19)11-10-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3/b11-10+.
What are the key properties of diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 314.38 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10935929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).