diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate

C14H19BrO4 — CID 11566138

IUPACdiethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\Br
InChIInChI=1S/C14H19BrO4/c1-4-10-7-14(8-11(10)9-15,12(16)18-5-2)13(17)19-6-3/h4,9-10H,1,5-8H2,2-3H3/b11-9+
InChIKeyPVUHKCDKUXITED-PKNBQFBNSA-N
MW331.21 g/mol
LogP2.97
Rot. Bonds5

About diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate

diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate (PubChem CID 11566138) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate
PubChem CID11566138
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Namediethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\Br
InChIInChI=1S/C14H19BrO4/c1-4-10-7-14(8-11(10)9-15,12(16)18-5-2)13(17)19-6-3/h4,9-10H,1,5-8H2,2-3H3/b11-9+
InChIKeyPVUHKCDKUXITED-PKNBQFBNSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
Dimethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11009242
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
1,1-Cyclopentanedicarboxylic acid, 3-methylene-, diethyl ester
CID 10889598
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
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
Diethyl 3-ethenyl-4-methylcyclopentane-1,1-dicarboxylate
CID 15039519
diethyl (4E)-3-[(E)-but-1-enyl]-4-ethylidenecyclopentane-1,1-dicarboxylate
CID 15833846

Frequently Asked Questions

What is the IUPAC name of diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate (CID 11566138) is diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate is C=CC1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\Br.
What is the InChIKey of diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate?
The InChIKey is PVUHKCDKUXITED-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-4-10-7-14(8-11(10)9-15,12(16)18-5-2)13(17)19-6-3/h4,9-10H,1,5-8H2,2-3H3/b11-9+.
What are the key properties of diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate?
diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate has a molecular weight of 331.21 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E)-3-(bromomethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11566138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).