diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate

C28H40Br2O8 — CID 159871931

IUPACdiethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C(Br)CC(C/C=C/CBr)(C(=O)OCC)C(=O)OCC.C=CC1CC(C(=O)OCC)(C(=O)OCC)CC1=C
InChIInChI=1S/C14H20Br2O4.C14H20O4/c1-4-19-12(17)14(10-11(3)16,8-6-7-9-15)13(18)20-5-2;1-5-11-9-14(8-10(11)4,12(15)17-6-2)13(16)18-7-3/h6-7H,3-5,8-10H2,1-2H3;5,11H,1,4,6-9H2,2-3H3/b7-6+;
InChIKeyNSLQNRQTMLVIMG-UHDJGPCESA-N
MW664.43 g/mol
LogP5.99
Rot. Bonds14

About diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate

diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 159871931) has the molecular formula C28H40Br2O8 and a molecular weight of 664.43 g/mol. Its IUPAC name is diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID159871931
Molecular FormulaC28H40Br2O8
Molecular Weight664.43 g/mol
Exact Mass662.11
IUPAC Namediethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C(Br)CC(C/C=C/CBr)(C(=O)OCC)C(=O)OCC.C=CC1CC(C(=O)OCC)(C(=O)OCC)CC1=C
InChIInChI=1S/C14H20Br2O4.C14H20O4/c1-4-19-12(17)14(10-11(3)16,8-6-7-9-15)13(18)20-5-2;1-5-11-9-14(8-10(11)4,12(15)17-6-2)13(16)18-7-3/h6-7H,3-5,8-10H2,1-2H3;5,11H,1,4,6-9H2,2-3H3/b7-6+;
InChIKeyNSLQNRQTMLVIMG-UHDJGPCESA-N
XLogP5.99
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.43
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888
diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11288997
diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 11566138
diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate
CID 11780453
diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate
CID 15833846
diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
CID 134940515
dimethyl (3Z)-3-[1-bromo-3-[tert-butyl(dimethyl)silyl]oxypropylidene]-4-ethenylcyclopentane-1,1-dicarboxylate
CID 134962740
diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135061607
diethyl (3aR)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135063330
diethyl (3aR,7R)-7-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135068046
Diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 158538108
Diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 161655179

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate (CID 159871931) is diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate is C=C(Br)CC(C/C=C/CBr)(C(=O)OCC)C(=O)OCC.C=CC1CC(C(=O)OCC)(C(=O)OCC)CC1=C.
What is the InChIKey of diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is NSLQNRQTMLVIMG-UHDJGPCESA-N. The full InChI is InChI=1S/C14H20Br2O4.C14H20O4/c1-4-19-12(17)14(10-11(3)16,8-6-7-9-15)13(18)20-5-2;1-5-11-9-14(8-10(11)4,12(15)17-6-2)13(16)18-7-3/h6-7H,3-5,8-10H2,1-2H3;5,11H,1,4,6-9H2,2-3H3/b7-6+;.
What are the key properties of diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate?
diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 664.43 g/mol, XLogP of 5.99, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-bromobut-2-enyl]-2-(2-bromoprop-2-enyl)propanedioate;diethyl 3-ethenyl-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 159871931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).