ethyl (E)-6-bromo-2-methylhex-2-enoate

C9H15BrO2 — CID 10889872

IUPACethyl (E)-6-bromo-2-methylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/CCCBr
InChIInChI=1S/C9H15BrO2/c1-3-12-9(11)8(2)6-4-5-7-10/h6H,3-5,7H2,1-2H3/b8-6+
InChIKeyHFNWRUGKFBYUNS-SOFGYWHQSA-N
MW235.12 g/mol
LogP2.67
Rot. Bonds5

About ethyl (E)-6-bromo-2-methylhex-2-enoate

ethyl (E)-6-bromo-2-methylhex-2-enoate (PubChem CID 10889872) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is ethyl (E)-6-bromo-2-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-bromo-2-methylhex-2-enoate
PubChem CID10889872
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Nameethyl (E)-6-bromo-2-methylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/CCCBr
InChIInChI=1S/C9H15BrO2/c1-3-12-9(11)8(2)6-4-5-7-10/h6H,3-5,7H2,1-2H3/b8-6+
InChIKeyHFNWRUGKFBYUNS-SOFGYWHQSA-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 ethyl (E)-6-bromo-2-methylhex-2-enoate?
The IUPAC name of ethyl (E)-6-bromo-2-methylhex-2-enoate (CID 10889872) is ethyl (E)-6-bromo-2-methylhex-2-enoate.
What is the SMILES notation for ethyl (E)-6-bromo-2-methylhex-2-enoate?
The canonical SMILES for ethyl (E)-6-bromo-2-methylhex-2-enoate is CCOC(=O)/C(C)=C/CCCBr.
What is the InChIKey of ethyl (E)-6-bromo-2-methylhex-2-enoate?
The InChIKey is HFNWRUGKFBYUNS-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-3-12-9(11)8(2)6-4-5-7-10/h6H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of ethyl (E)-6-bromo-2-methylhex-2-enoate?
ethyl (E)-6-bromo-2-methylhex-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 ethyl (E)-6-bromo-2-methylhex-2-enoate is sourced from PubChem (CID 10889872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).