methyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate

C10H12BrFO2 — CID 155394816

IUPACmethyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate
SMILESC/C=C/C=C(Br)\C(C(=O)OC)=C(/C)F
InChIInChI=1S/C10H12BrFO2/c1-4-5-6-8(11)9(7(2)12)10(13)14-3/h4-6H,1-3H3/b5-4+,8-6+,9-7-
InChIKeyOKAICZOIXBDVRQ-OEBYFBIZSA-N
MW263.11 g/mol
LogP3.26
Rot. Bonds3

About methyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate

methyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate (PubChem CID 155394816) has the molecular formula C10H12BrFO2 and a molecular weight of 263.11 g/mol. Its IUPAC name is methyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate
PubChem CID155394816
Molecular FormulaC10H12BrFO2
Molecular Weight263.11 g/mol
Exact Mass262.00
IUPAC Namemethyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate
SMILESC/C=C/C=C(Br)\C(C(=O)OC)=C(/C)F
InChIInChI=1S/C10H12BrFO2/c1-4-5-6-8(11)9(7(2)12)10(13)14-3/h4-6H,1-3H3/b5-4+,8-6+,9-7-
InChIKeyOKAICZOIXBDVRQ-OEBYFBIZSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate?
The IUPAC name of methyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate (CID 155394816) is methyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate.
What is the SMILES notation for methyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate?
The canonical SMILES for methyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate is C/C=C/C=C(Br)\C(C(=O)OC)=C(/C)F.
What is the InChIKey of methyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate?
The InChIKey is OKAICZOIXBDVRQ-OEBYFBIZSA-N. The full InChI is InChI=1S/C10H12BrFO2/c1-4-5-6-8(11)9(7(2)12)10(13)14-3/h4-6H,1-3H3/b5-4+,8-6+,9-7-.
What are the key properties of methyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate?
methyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate has a molecular weight of 263.11 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E)-3-bromo-2-(1-fluoroethylidene)hepta-3,5-dienoate is sourced from PubChem (CID 155394816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).