methyl (E)-2,3-dibromooct-2-enoate

C9H14Br2O2 — CID 11109798

IUPACmethyl (E)-2,3-dibromooct-2-enoate
SMILESCCCCC/C(Br)=C(\Br)C(=O)OC
InChIInChI=1S/C9H14Br2O2/c1-3-4-5-6-7(10)8(11)9(12)13-2/h3-6H2,1-2H3/b8-7+
InChIKeyTWALHLRHTIFUKH-BQYQJAHWSA-N
MW314.02 g/mol
LogP3.74
Rot. Bonds5

About methyl (E)-2,3-dibromooct-2-enoate

methyl (E)-2,3-dibromooct-2-enoate (PubChem CID 11109798) has the molecular formula C9H14Br2O2 and a molecular weight of 314.02 g/mol. Its IUPAC name is methyl (E)-2,3-dibromooct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2,3-dibromooct-2-enoate
PubChem CID11109798
Molecular FormulaC9H14Br2O2
Molecular Weight314.02 g/mol
Exact Mass311.94
IUPAC Namemethyl (E)-2,3-dibromooct-2-enoate
SMILESCCCCC/C(Br)=C(\Br)C(=O)OC
InChIInChI=1S/C9H14Br2O2/c1-3-4-5-6-7(10)8(11)9(12)13-2/h3-6H2,1-2H3/b8-7+
InChIKeyTWALHLRHTIFUKH-BQYQJAHWSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.02
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2,3-dibromooct-2-enoate?
The IUPAC name of methyl (E)-2,3-dibromooct-2-enoate (CID 11109798) is methyl (E)-2,3-dibromooct-2-enoate.
What is the SMILES notation for methyl (E)-2,3-dibromooct-2-enoate?
The canonical SMILES for methyl (E)-2,3-dibromooct-2-enoate is CCCCC/C(Br)=C(\Br)C(=O)OC.
What is the InChIKey of methyl (E)-2,3-dibromooct-2-enoate?
The InChIKey is TWALHLRHTIFUKH-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H14Br2O2/c1-3-4-5-6-7(10)8(11)9(12)13-2/h3-6H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-2,3-dibromooct-2-enoate?
methyl (E)-2,3-dibromooct-2-enoate has a molecular weight of 314.02 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,3-dibromooct-2-enoate is sourced from PubChem (CID 11109798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).