diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate

C14H20O4 — CID 101120890

IUPACdiethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILES[2H]C([2H])([2H])/C=C\C1=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C14H20O4/c1-4-7-11-8-9-14(10-11,12(15)17-5-2)13(16)18-6-3/h4,7-8H,5-6,9-10H2,1-3H3/b7-4-/i1D3
InChIKeyJCBMKXUTXRSYNG-LWKOIIBMSA-N
MW255.33 g/mol
LogP2.40
Rot. Bonds6

About diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate

diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 101120890) has the molecular formula C14H20O4 and a molecular weight of 255.33 g/mol. Its IUPAC name is diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID101120890
Molecular FormulaC14H20O4
Molecular Weight255.33 g/mol
Exact Mass255.15
IUPAC Namediethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILES[2H]C([2H])([2H])/C=C\C1=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C14H20O4/c1-4-7-11-8-9-14(10-11,12(15)17-5-2)13(16)18-6-3/h4,7-8H,5-6,9-10H2,1-3H3/b7-4-/i1D3
InChIKeyJCBMKXUTXRSYNG-LWKOIIBMSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 52.40
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 3-(1-cyclopropylideneethyl)cyclopent-3-ene-1,1-dicarboxylate
CID 101382043
diethyl 3-[(E)-3-phenylprop-2-enoyl]cyclopent-3-ene-1,1-dicarboxylate
CID 46938691
dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 23630776
diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101388748
diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate
CID 10757024
diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
CID 13423304
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
diethyl 3,5-dihydro-1H-cyclopropa[f]indene-4,4-dicarboxylate
CID 15641549
CID 162397704
CID 162397704
diethyl 4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 15814402
diethyl 2-methyl-3-[(Z)-(113C)prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101120888

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate (CID 101120890) is diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate is [2H]C([2H])([2H])/C=C\C1=CCC(C(=O)OCC)(C(=O)OCC)C1.
What is the InChIKey of diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is JCBMKXUTXRSYNG-LWKOIIBMSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-7-11-8-9-14(10-11,12(15)17-5-2)13(16)18-6-3/h4,7-8H,5-6,9-10H2,1-3H3/b7-4-/i1D3.
What are the key properties of diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 255.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101120890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).