ethyl (E)-4,5-dibromopent-2-enoate

C7H10Br2O2 — CID 102332865

IUPACethyl (E)-4,5-dibromopent-2-enoate
SMILESCCOC(=O)/C=C/C(Br)CBr
InChIInChI=1S/C7H10Br2O2/c1-2-11-7(10)4-3-6(9)5-8/h3-4,6H,2,5H2,1H3/b4-3+
InChIKeyRLTJOIUYSNZOTE-ONEGZZNKSA-N
MW285.96 g/mol
LogP2.26
Rot. Bonds4

About ethyl (E)-4,5-dibromopent-2-enoate

ethyl (E)-4,5-dibromopent-2-enoate (PubChem CID 102332865) has the molecular formula C7H10Br2O2 and a molecular weight of 285.96 g/mol. Its IUPAC name is ethyl (E)-4,5-dibromopent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,5-dibromopent-2-enoate
PubChem CID102332865
Molecular FormulaC7H10Br2O2
Molecular Weight285.96 g/mol
Exact Mass283.90
IUPAC Nameethyl (E)-4,5-dibromopent-2-enoate
SMILESCCOC(=O)/C=C/C(Br)CBr
InChIInChI=1S/C7H10Br2O2/c1-2-11-7(10)4-3-6(9)5-8/h3-4,6H,2,5H2,1H3/b4-3+
InChIKeyRLTJOIUYSNZOTE-ONEGZZNKSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.96
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4,5-dibromopent-2-enoate 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

Ethyl pent-2-enoate
CID 102263
Ethyl (E)-4-bromobut-2-enoate
CID 5373944
Methyl (2E)-5-bromopent-2-enoate
CID 5773758
2-Pentenoic acid, ethyl ester
CID 5367761
ethyl (Z)-4-bromobut-2-enoate
CID 5357429
Propyl (2e)-4-bromobut-2-enoate
CID 90678117
Ethyl 4-bromo-2-butenoate
CID 98102
Ethyl (2E)-6-bromohex-2-enoate
CID 9991050
Ethyl (E)-7-bromohept-2-enoate
CID 10243149
(E)-methyl 4-bromopent-2-enoate
CID 12882384
Ethyl (e)-5-bromo-4-oxo-2-pentenoate
CID 11593763
methyl (Z)-5-bromopent-2-enoate
CID 44126893

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,5-dibromopent-2-enoate?
The IUPAC name of ethyl (E)-4,5-dibromopent-2-enoate (CID 102332865) is ethyl (E)-4,5-dibromopent-2-enoate.
What is the SMILES notation for ethyl (E)-4,5-dibromopent-2-enoate?
The canonical SMILES for ethyl (E)-4,5-dibromopent-2-enoate is CCOC(=O)/C=C/C(Br)CBr.
What is the InChIKey of ethyl (E)-4,5-dibromopent-2-enoate?
The InChIKey is RLTJOIUYSNZOTE-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H10Br2O2/c1-2-11-7(10)4-3-6(9)5-8/h3-4,6H,2,5H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4,5-dibromopent-2-enoate?
ethyl (E)-4,5-dibromopent-2-enoate has a molecular weight of 285.96 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,5-dibromopent-2-enoate is sourced from PubChem (CID 102332865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).