diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate

C16H22O6 — CID 134959819

IUPACdiethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\C(=O)OC
InChIInChI=1S/C16H22O6/c1-5-11-9-16(14(18)21-6-2,15(19)22-7-3)10-12(11)8-13(17)20-4/h5,8,11H,1,6-7,9-10H2,2-4H3/b12-8+/t11-/m0/s1
InChIKeySDSGRQUDZVJQMK-SERMCNLOSA-N
MW310.35 g/mol
LogP1.79
Rot. Bonds6

About diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate

diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate (PubChem CID 134959819) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
PubChem CID134959819
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namediethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\C(=O)OC
InChIInChI=1S/C16H22O6/c1-5-11-9-16(14(18)21-6-2,15(19)22-7-3)10-12(11)8-13(17)20-4/h5,8,11H,1,6-7,9-10H2,2-4H3/b12-8+/t11-/m0/s1
InChIKeySDSGRQUDZVJQMK-SERMCNLOSA-N
XLogP1.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
methyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10777311
diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888
diethyl (4E)-3-(cyclohexylidenemethyl)-4-ethylidenecyclopentane-1,1-dicarboxylate
CID 11121201
Dimethyl 3-methylidene-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate
CID 11242197
diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11288997
dimethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11357202
diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate
CID 11780453
triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
CID 15004391
diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate
CID 15833846
diethyl (3E)-3-ethylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 101121416
dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
CID 101442461

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate (CID 134959819) is diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate is C=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\C(=O)OC.
What is the InChIKey of diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate?
The InChIKey is SDSGRQUDZVJQMK-SERMCNLOSA-N. The full InChI is InChI=1S/C16H22O6/c1-5-11-9-16(14(18)21-6-2,15(19)22-7-3)10-12(11)8-13(17)20-4/h5,8,11H,1,6-7,9-10H2,2-4H3/b12-8+/t11-/m0/s1.
What are the key properties of diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate?
diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 134959819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).