methyl (E)-4-fluorobut-2-enoate

C5H7FO2 — CID 6433333

IUPACmethyl (E)-4-fluorobut-2-enoate
SMILESCOC(=O)/C=C/CF
InChIInChI=1S/C5H7FO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
InChIKeyURXNTGHLANVRSX-NSCUHMNNSA-N
MW118.11 g/mol
LogP0.69
Rot. Bonds2

About methyl (E)-4-fluorobut-2-enoate

methyl (E)-4-fluorobut-2-enoate (PubChem CID 6433333) has the molecular formula C5H7FO2 and a molecular weight of 118.11 g/mol. Its IUPAC name is methyl (E)-4-fluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-fluorobut-2-enoate
PubChem CID6433333
Molecular FormulaC5H7FO2
Molecular Weight118.11 g/mol
Exact Mass118.04
IUPAC Namemethyl (E)-4-fluorobut-2-enoate
SMILESCOC(=O)/C=C/CF
InChIInChI=1S/C5H7FO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
InChIKeyURXNTGHLANVRSX-NSCUHMNNSA-N
XLogP0.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.11
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-fluorobut-2-enoate?
The IUPAC name of methyl (E)-4-fluorobut-2-enoate (CID 6433333) is methyl (E)-4-fluorobut-2-enoate.
What is the SMILES notation for methyl (E)-4-fluorobut-2-enoate?
The canonical SMILES for methyl (E)-4-fluorobut-2-enoate is COC(=O)/C=C/CF.
What is the InChIKey of methyl (E)-4-fluorobut-2-enoate?
The InChIKey is URXNTGHLANVRSX-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H7FO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+.
What are the key properties of methyl (E)-4-fluorobut-2-enoate?
methyl (E)-4-fluorobut-2-enoate has a molecular weight of 118.11 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-fluorobut-2-enoate is sourced from PubChem (CID 6433333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).