4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid

C7H9FO4 — CID 90022947

IUPAC4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid
SMILESCOC(=O)C(F)=C(C)CC(=O)O
InChIInChI=1S/C7H9FO4/c1-4(3-5(9)10)6(8)7(11)12-2/h3H2,1-2H3,(H,9,10)
InChIKeyWCBGILCZOXJLJW-UHFFFAOYSA-N
MW176.14 g/mol
LogP0.88
Rot. Bonds3

About 4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid

4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid (PubChem CID 90022947) has the molecular formula C7H9FO4 and a molecular weight of 176.14 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid
PubChem CID90022947
Molecular FormulaC7H9FO4
Molecular Weight176.14 g/mol
Exact Mass176.05
IUPAC Name4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid
SMILESCOC(=O)C(F)=C(C)CC(=O)O
InChIInChI=1S/C7H9FO4/c1-4(3-5(9)10)6(8)7(11)12-2/h3H2,1-2H3,(H,9,10)
InChIKeyWCBGILCZOXJLJW-UHFFFAOYSA-N
XLogP0.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid
CID 90024029
3-methoxycarbonyl-4-methylpent-3-enoic acid
CID 10977723
3-methoxycarbonylbut-3-enoic acid
CID 4613903
methyl 3,3-difluoro-2-hydroxyprop-2-enoate
CID 10866398
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
(Z)-3,4-dimethylhex-3-enoic acid
CID 55301212
2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 18995564
dimethyl oxalate
CID 11120
(Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid
CID 20715376
(3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid
CID 14288683
(3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid
CID 14911167
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid?
The IUPAC name of 4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid (CID 90022947) is 4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid.
What is the SMILES notation for 4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid?
The canonical SMILES for 4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid is COC(=O)C(F)=C(C)CC(=O)O.
What is the InChIKey of 4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid?
The InChIKey is WCBGILCZOXJLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO4/c1-4(3-5(9)10)6(8)7(11)12-2/h3H2,1-2H3,(H,9,10).
What are the key properties of 4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid?
4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid has a molecular weight of 176.14 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid is sourced from PubChem (CID 90022947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).