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

C13H21BrO2 — CID 102430204

IUPACmethyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate
SMILESC=C(C)C/C(C(=O)OC)=C(\Br)CCCCC
InChIInChI=1S/C13H21BrO2/c1-5-6-7-8-12(14)11(9-10(2)3)13(15)16-4/h2,5-9H2,1,3-4H3/b12-11+
InChIKeyIPYYFLANRXGPBP-VAWYXSNFSA-N
MW289.21 g/mol
LogP4.35
Rot. Bonds7

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

methyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate (PubChem CID 102430204) has the molecular formula C13H21BrO2 and a molecular weight of 289.21 g/mol. Its IUPAC name is methyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate
PubChem CID102430204
Molecular FormulaC13H21BrO2
Molecular Weight289.21 g/mol
Exact Mass288.07
IUPAC Namemethyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate
SMILESC=C(C)C/C(C(=O)OC)=C(\Br)CCCCC
InChIInChI=1S/C13H21BrO2/c1-5-6-7-8-12(14)11(9-10(2)3)13(15)16-4/h2,5-9H2,1,3-4H3/b12-11+
InChIKeyIPYYFLANRXGPBP-VAWYXSNFSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate?
The IUPAC name of methyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate (CID 102430204) is methyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate.
What is the SMILES notation for methyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate?
The canonical SMILES for methyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate is C=C(C)C/C(C(=O)OC)=C(\Br)CCCCC.
What is the InChIKey of methyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate?
The InChIKey is IPYYFLANRXGPBP-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H21BrO2/c1-5-6-7-8-12(14)11(9-10(2)3)13(15)16-4/h2,5-9H2,1,3-4H3/b12-11+.
What are the key properties of methyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate?
methyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate has a molecular weight of 289.21 g/mol, XLogP of 4.35, 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-(2-methylprop-2-enyl)oct-2-enoate is sourced from PubChem (CID 102430204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).