methyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate

C9H12BrFO2 — CID 149037854

IUPACmethyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate
SMILESC/C=C(C(=O)OC)\C(F)=C(\C)CBr
InChIInChI=1S/C9H12BrFO2/c1-4-7(9(12)13-3)8(11)6(2)5-10/h4H,5H2,1-3H3/b7-4+,8-6+
InChIKeyQGZBJGFSACOILJ-IJYBVRAASA-N
MW251.09 g/mol
LogP2.74
Rot. Bonds3

About methyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate

methyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate (PubChem CID 149037854) has the molecular formula C9H12BrFO2 and a molecular weight of 251.09 g/mol. Its IUPAC name is methyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate.

Molecular Properties

Compound Namemethyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate
PubChem CID149037854
Molecular FormulaC9H12BrFO2
Molecular Weight251.09 g/mol
Exact Mass250.00
IUPAC Namemethyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate
SMILESC/C=C(C(=O)OC)\C(F)=C(\C)CBr
InChIInChI=1S/C9H12BrFO2/c1-4-7(9(12)13-3)8(11)6(2)5-10/h4H,5H2,1-3H3/b7-4+,8-6+
InChIKeyQGZBJGFSACOILJ-IJYBVRAASA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate?
The IUPAC name of methyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate (CID 149037854) is methyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate.
What is the SMILES notation for methyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate?
The canonical SMILES for methyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate is C/C=C(C(=O)OC)\C(F)=C(\C)CBr.
What is the InChIKey of methyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate?
The InChIKey is QGZBJGFSACOILJ-IJYBVRAASA-N. The full InChI is InChI=1S/C9H12BrFO2/c1-4-7(9(12)13-3)8(11)6(2)5-10/h4H,5H2,1-3H3/b7-4+,8-6+.
What are the key properties of methyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate?
methyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate has a molecular weight of 251.09 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2Z)-5-bromo-2-ethylidene-3-fluoro-4-methylpent-3-enoate is sourced from PubChem (CID 149037854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).