diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate

C15H22Br2O6 — CID 10647527

IUPACdiethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C(=C\Br)OC)(C/C(=C\Br)OC)C(=O)OCC
InChIInChI=1S/C15H22Br2O6/c1-5-22-13(18)15(14(19)23-6-2,7-11(9-16)20-3)8-12(10-17)21-4/h9-10H,5-8H2,1-4H3/b11-9+,12-10+
InChIKeySEFULPATQQQITQ-WGDLNXRISA-N
MW458.14 g/mol
LogP3.64
Rot. Bonds10

About diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate

diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate (PubChem CID 10647527) has the molecular formula C15H22Br2O6 and a molecular weight of 458.14 g/mol. Its IUPAC name is diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate
PubChem CID10647527
Molecular FormulaC15H22Br2O6
Molecular Weight458.14 g/mol
Exact Mass455.98
IUPAC Namediethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C(=C\Br)OC)(C/C(=C\Br)OC)C(=O)OCC
InChIInChI=1S/C15H22Br2O6/c1-5-22-13(18)15(14(19)23-6-2,7-11(9-16)20-3)8-12(10-17)21-4/h9-10H,5-8H2,1-4H3/b11-9+,12-10+
InChIKeySEFULPATQQQITQ-WGDLNXRISA-N
XLogP3.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.14
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate 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

2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate
CID 14911858
1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate
CID 10948114
diethyl 2,2-bis(hex-3-enyl)propanedioate
CID 139700137
ethyl 3-bromo-2-iodoprop-2-enoate
CID 71382250
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate
CID 153324086
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl (Z)-4-iodo-3-methoxybut-2-enoate
CID 5370550
diethyl 2,2-bis(2-isocyanoethyl)propanedioate
CID 59710673
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
CID 13025253

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate?
The IUPAC name of diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate (CID 10647527) is diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate is CCOC(=O)C(C/C(=C\Br)OC)(C/C(=C\Br)OC)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate?
The InChIKey is SEFULPATQQQITQ-WGDLNXRISA-N. The full InChI is InChI=1S/C15H22Br2O6/c1-5-22-13(18)15(14(19)23-6-2,7-11(9-16)20-3)8-12(10-17)21-4/h9-10H,5-8H2,1-4H3/b11-9+,12-10+.
What are the key properties of diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate?
diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate has a molecular weight of 458.14 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate is sourced from PubChem (CID 10647527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).