diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate

C20H24O4 — CID 46210382

IUPACdiethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate
SMILES[2H]/C(C)=C1/CC(C(=O)OCC)(C(=O)OCC)C/C1=C/c1ccccc1
InChIInChI=1S/C20H24O4/c1-4-16-13-20(18(21)23-5-2,19(22)24-6-3)14-17(16)12-15-10-8-7-9-11-15/h4,7-12H,5-6,13-14H2,1-3H3/b16-4+,17-12-/i4D
InChIKeyWCATXYKVOPDCTG-GELFJMEASA-N
MW329.41 g/mol
LogP3.92
Rot. Bonds5

About diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate

diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate (PubChem CID 46210382) has the molecular formula C20H24O4 and a molecular weight of 329.41 g/mol. Its IUPAC name is diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate
PubChem CID46210382
Molecular FormulaC20H24O4
Molecular Weight329.41 g/mol
Exact Mass329.17
IUPAC Namediethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate
SMILES[2H]/C(C)=C1/CC(C(=O)OCC)(C(=O)OCC)C/C1=C/c1ccccc1
InChIInChI=1S/C20H24O4/c1-4-16-13-20(18(21)23-5-2,19(22)24-6-3)14-17(16)12-15-10-8-7-9-11-15/h4,7-12H,5-6,13-14H2,1-3H3/b16-4+,17-12-/i4D
InChIKeyWCATXYKVOPDCTG-GELFJMEASA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
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 (4Z)-4-benzylidene-1,3-dihydronaphthalene-2,2-dicarboxylate
CID 14713456
diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate
CID 10871472
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone
CID 71770734
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102275271
diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 177457802
diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate
CID 46938691
diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate
CID 59398687
diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate
CID 56957352
ethyl 1-[(E)-3-phenylprop-2-enyl]cyclopropane-1-carboxylate
CID 134865085
diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 24949820

Frequently Asked Questions

What is the IUPAC name of diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate (CID 46210382) is diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate is [2H]/C(C)=C1/CC(C(=O)OCC)(C(=O)OCC)C/C1=C/c1ccccc1.
What is the InChIKey of diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate?
The InChIKey is WCATXYKVOPDCTG-GELFJMEASA-N. The full InChI is InChI=1S/C20H24O4/c1-4-16-13-20(18(21)23-5-2,19(22)24-6-3)14-17(16)12-15-10-8-7-9-11-15/h4,7-12H,5-6,13-14H2,1-3H3/b16-4+,17-12-/i4D.
What are the key properties of diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate?
diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate has a molecular weight of 329.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 46210382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).