diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate

C20H24O4 — CID 11012888

IUPACdiethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(/C=C/c2ccccc2)C1
InChIInChI=1S/C20H24O4/c1-4-23-18(21)20(19(22)24-5-2)13-15(3)17(14-20)12-11-16-9-7-6-8-10-16/h6-12H,4-5,13-14H2,1-3H3/b12-11+
InChIKeyMMYJZKHRFSOHBN-VAWYXSNFSA-N
MW328.41 g/mol
LogP3.92
Rot. Bonds6

About diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate

diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 11012888) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID11012888
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Namediethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(/C=C/c2ccccc2)C1
InChIInChI=1S/C20H24O4/c1-4-23-18(21)20(19(22)24-5-2)13-15(3)17(14-20)12-11-16-9-7-6-8-10-16/h6-12H,4-5,13-14H2,1-3H3/b12-11+
InChIKeyMMYJZKHRFSOHBN-VAWYXSNFSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.92
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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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
3-Phenylpropyl valerate
CID 79546
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549
Diethyl ethylphenylmalonate
CID 66450
Ethyl 2-phenylethyl dimethylmalonate
CID 91703267
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
Diethyl (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)propanedioate
CID 10086992
Ethyl 1-benzyl-2-oxocycloheptane-1-carboxylate
CID 264854
1,3-Diethyl 2-(2-phenylethyl)propanedioate
CID 81119
Malonic acid, phenylpropyl-, diethyl ester
CID 140620
Diethyl 2-(1-phenylpropyl)malonate
CID 304579

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate (CID 11012888) is diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)=C(/C=C/c2ccccc2)C1.
What is the InChIKey of diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is MMYJZKHRFSOHBN-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H24O4/c1-4-23-18(21)20(19(22)24-5-2)13-15(3)17(14-20)12-11-16-9-7-6-8-10-16/h6-12H,4-5,13-14H2,1-3H3/b12-11+.
What are the key properties of diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 328.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 11012888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).