methyl (E)-4,5-dibromohex-2-enoate

C7H10Br2O2 — CID 5371479

IUPACmethyl (E)-4,5-dibromohex-2-enoate
SMILESCOC(=O)/C=C/C(Br)C(C)Br
InChIInChI=1S/C7H10Br2O2/c1-5(8)6(9)3-4-7(10)11-2/h3-6H,1-2H3/b4-3+
InChIKeyWPDGJLZQRVLHNN-ONEGZZNKSA-N
MW285.96 g/mol
LogP2.26
Rot. Bonds3

About methyl (E)-4,5-dibromohex-2-enoate

methyl (E)-4,5-dibromohex-2-enoate (PubChem CID 5371479) has the molecular formula C7H10Br2O2 and a molecular weight of 285.96 g/mol. Its IUPAC name is methyl (E)-4,5-dibromohex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,5-dibromohex-2-enoate
PubChem CID5371479
Molecular FormulaC7H10Br2O2
Molecular Weight285.96 g/mol
Exact Mass283.90
IUPAC Namemethyl (E)-4,5-dibromohex-2-enoate
SMILESCOC(=O)/C=C/C(Br)C(C)Br
InChIInChI=1S/C7H10Br2O2/c1-5(8)6(9)3-4-7(10)11-2/h3-6H,1-2H3/b4-3+
InChIKeyWPDGJLZQRVLHNN-ONEGZZNKSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,5-dibromohex-2-enoate?
The IUPAC name of methyl (E)-4,5-dibromohex-2-enoate (CID 5371479) is methyl (E)-4,5-dibromohex-2-enoate.
What is the SMILES notation for methyl (E)-4,5-dibromohex-2-enoate?
The canonical SMILES for methyl (E)-4,5-dibromohex-2-enoate is COC(=O)/C=C/C(Br)C(C)Br.
What is the InChIKey of methyl (E)-4,5-dibromohex-2-enoate?
The InChIKey is WPDGJLZQRVLHNN-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H10Br2O2/c1-5(8)6(9)3-4-7(10)11-2/h3-6H,1-2H3/b4-3+.
What are the key properties of methyl (E)-4,5-dibromohex-2-enoate?
methyl (E)-4,5-dibromohex-2-enoate has a molecular weight of 285.96 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,5-dibromohex-2-enoate is sourced from PubChem (CID 5371479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).