4-fluoro-2-methylbut-2-enoic acid

C5H7FO2 — CID 57003998

IUPAC4-fluoro-2-methylbut-2-enoic acid
SMILESCC(=CCF)C(=O)O
InChIInChI=1S/C5H7FO2/c1-4(2-3-6)5(7)8/h2H,3H2,1H3,(H,7,8)
InChIKeyAYSHIIDRLVFSIM-UHFFFAOYSA-N
MW118.11 g/mol
LogP0.99
Rot. Bonds2

About 4-fluoro-2-methylbut-2-enoic acid

4-fluoro-2-methylbut-2-enoic acid (PubChem CID 57003998) has the molecular formula C5H7FO2 and a molecular weight of 118.11 g/mol. Its IUPAC name is 4-fluoro-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-fluoro-2-methylbut-2-enoic acid
PubChem CID57003998
Molecular FormulaC5H7FO2
Molecular Weight118.11 g/mol
Exact Mass118.04
IUPAC Name4-fluoro-2-methylbut-2-enoic acid
SMILESCC(=CCF)C(=O)O
InChIInChI=1S/C5H7FO2/c1-4(2-3-6)5(7)8/h2H,3H2,1H3,(H,7,8)
InChIKeyAYSHIIDRLVFSIM-UHFFFAOYSA-N
XLogP0.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.11
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 158703292
CID 158703292
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
5-chloro-5-hydroxy-2-methylpent-2-enoic acid
CID 57143076
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid
CID 77074797
2-methylhentriacont-2-enoic acid
CID 141160211
(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
CID 87645960
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
2-methyl-6-oxohept-2-enoic acid
CID 85419897

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylbut-2-enoic acid?
The IUPAC name of 4-fluoro-2-methylbut-2-enoic acid (CID 57003998) is 4-fluoro-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-fluoro-2-methylbut-2-enoic acid?
The canonical SMILES for 4-fluoro-2-methylbut-2-enoic acid is CC(=CCF)C(=O)O.
What is the InChIKey of 4-fluoro-2-methylbut-2-enoic acid?
The InChIKey is AYSHIIDRLVFSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO2/c1-4(2-3-6)5(7)8/h2H,3H2,1H3,(H,7,8).
What are the key properties of 4-fluoro-2-methylbut-2-enoic acid?
4-fluoro-2-methylbut-2-enoic acid has a molecular weight of 118.11 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylbut-2-enoic acid is sourced from PubChem (CID 57003998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).