methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate

C14H23BrO2 — CID 102430207

IUPACmethyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate
SMILESCCCCC/C(Br)=C(/CC=C(C)C)C(=O)OC
InChIInChI=1S/C14H23BrO2/c1-5-6-7-8-13(15)12(14(16)17-4)10-9-11(2)3/h9H,5-8,10H2,1-4H3/b13-12+
InChIKeyYVKKRMWDIOHBFN-OUKQBFOZSA-N
MW303.24 g/mol
LogP4.74
Rot. Bonds7

About methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate

methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate (PubChem CID 102430207) has the molecular formula C14H23BrO2 and a molecular weight of 303.24 g/mol. Its IUPAC name is methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate
PubChem CID102430207
Molecular FormulaC14H23BrO2
Molecular Weight303.24 g/mol
Exact Mass302.09
IUPAC Namemethyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate
SMILESCCCCC/C(Br)=C(/CC=C(C)C)C(=O)OC
InChIInChI=1S/C14H23BrO2/c1-5-6-7-8-13(15)12(14(16)17-4)10-9-11(2)3/h9H,5-8,10H2,1-4H3/b13-12+
InChIKeyYVKKRMWDIOHBFN-OUKQBFOZSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (Z)-2-(bromomethyl)non-2-enoate
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methyl (Z)-2-(bromomethyl)oct-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate?
The IUPAC name of methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate (CID 102430207) is methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate.
What is the SMILES notation for methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate?
The canonical SMILES for methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate is CCCCC/C(Br)=C(/CC=C(C)C)C(=O)OC.
What is the InChIKey of methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate?
The InChIKey is YVKKRMWDIOHBFN-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H23BrO2/c1-5-6-7-8-13(15)12(14(16)17-4)10-9-11(2)3/h9H,5-8,10H2,1-4H3/b13-12+.
What are the key properties of methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate?
methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate has a molecular weight of 303.24 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-bromo-2-(3-methylbut-2-enyl)oct-2-enoate is sourced from PubChem (CID 102430207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).