methyl (Z)-2-(bromomethyl)oct-2-enoate

C10H17BrO2 — CID 15467463

IUPACmethyl (Z)-2-(bromomethyl)oct-2-enoate
SMILESCCCCC/C=C(\CBr)C(=O)OC
InChIInChI=1S/C10H17BrO2/c1-3-4-5-6-7-9(8-11)10(12)13-2/h7H,3-6,8H2,1-2H3/b9-7+
InChIKeyNHEZBDYRHSNUHT-VQHVLOKHSA-N
MW249.15 g/mol
LogP3.06
Rot. Bonds6

About methyl (Z)-2-(bromomethyl)oct-2-enoate

methyl (Z)-2-(bromomethyl)oct-2-enoate (PubChem CID 15467463) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is methyl (Z)-2-(bromomethyl)oct-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(bromomethyl)oct-2-enoate
PubChem CID15467463
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Namemethyl (Z)-2-(bromomethyl)oct-2-enoate
SMILESCCCCC/C=C(\CBr)C(=O)OC
InChIInChI=1S/C10H17BrO2/c1-3-4-5-6-7-9(8-11)10(12)13-2/h7H,3-6,8H2,1-2H3/b9-7+
InChIKeyNHEZBDYRHSNUHT-VQHVLOKHSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (Z)-2-(bromomethyl)oct-2-enoate?
The IUPAC name of methyl (Z)-2-(bromomethyl)oct-2-enoate (CID 15467463) is methyl (Z)-2-(bromomethyl)oct-2-enoate.
What is the SMILES notation for methyl (Z)-2-(bromomethyl)oct-2-enoate?
The canonical SMILES for methyl (Z)-2-(bromomethyl)oct-2-enoate is CCCCC/C=C(\CBr)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(bromomethyl)oct-2-enoate?
The InChIKey is NHEZBDYRHSNUHT-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-3-4-5-6-7-9(8-11)10(12)13-2/h7H,3-6,8H2,1-2H3/b9-7+.
What are the key properties of methyl (Z)-2-(bromomethyl)oct-2-enoate?
methyl (Z)-2-(bromomethyl)oct-2-enoate has a molecular weight of 249.15 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(bromomethyl)oct-2-enoate is sourced from PubChem (CID 15467463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).