methyl (E)-2-(bromomethyl)hept-2-enoate

C9H15BrO2 — CID 58668280

IUPACmethyl (E)-2-(bromomethyl)hept-2-enoate
SMILESCCCC/C=C(/CBr)C(=O)OC
InChIInChI=1S/C9H15BrO2/c1-3-4-5-6-8(7-10)9(11)12-2/h6H,3-5,7H2,1-2H3/b8-6-
InChIKeyBAJSVSZJDZRNDA-VURMDHGXSA-N
MW235.12 g/mol
LogP2.67
Rot. Bonds5

About methyl (E)-2-(bromomethyl)hept-2-enoate

methyl (E)-2-(bromomethyl)hept-2-enoate (PubChem CID 58668280) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is methyl (E)-2-(bromomethyl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(bromomethyl)hept-2-enoate
PubChem CID58668280
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Namemethyl (E)-2-(bromomethyl)hept-2-enoate
SMILESCCCC/C=C(/CBr)C(=O)OC
InChIInChI=1S/C9H15BrO2/c1-3-4-5-6-8(7-10)9(11)12-2/h6H,3-5,7H2,1-2H3/b8-6-
InChIKeyBAJSVSZJDZRNDA-VURMDHGXSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.67
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 (E)-2-(bromomethyl)hept-2-enoate?
The IUPAC name of methyl (E)-2-(bromomethyl)hept-2-enoate (CID 58668280) is methyl (E)-2-(bromomethyl)hept-2-enoate.
What is the SMILES notation for methyl (E)-2-(bromomethyl)hept-2-enoate?
The canonical SMILES for methyl (E)-2-(bromomethyl)hept-2-enoate is CCCC/C=C(/CBr)C(=O)OC.
What is the InChIKey of methyl (E)-2-(bromomethyl)hept-2-enoate?
The InChIKey is BAJSVSZJDZRNDA-VURMDHGXSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-3-4-5-6-8(7-10)9(11)12-2/h6H,3-5,7H2,1-2H3/b8-6-.
What are the key properties of methyl (E)-2-(bromomethyl)hept-2-enoate?
methyl (E)-2-(bromomethyl)hept-2-enoate has a molecular weight of 235.12 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(bromomethyl)hept-2-enoate is sourced from PubChem (CID 58668280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).