3-carbonofluoridoyloxybutanoic acid

C5H7FO4 — CID 130374957

IUPAC3-carbonofluoridoyloxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)F
InChIInChI=1S/C5H7FO4/c1-3(2-4(7)8)10-5(6)9/h3H,2H2,1H3,(H,7,8)
InChIKeyZUTARPHACSKEBW-UHFFFAOYSA-N
MW150.10 g/mol
LogP0.96
Rot. Bonds3

About 3-carbonofluoridoyloxybutanoic acid

3-carbonofluoridoyloxybutanoic acid (PubChem CID 130374957) has the molecular formula C5H7FO4 and a molecular weight of 150.10 g/mol. Its IUPAC name is 3-carbonofluoridoyloxybutanoic acid.

Molecular Properties

Compound Name3-carbonofluoridoyloxybutanoic acid
PubChem CID130374957
Molecular FormulaC5H7FO4
Molecular Weight150.10 g/mol
Exact Mass150.03
IUPAC Name3-carbonofluoridoyloxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)F
InChIInChI=1S/C5H7FO4/c1-3(2-4(7)8)10-5(6)9/h3H,2H2,1H3,(H,7,8)
InChIKeyZUTARPHACSKEBW-UHFFFAOYSA-N
XLogP0.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.10
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
(3S)-3-methoxybutanoic acid
CID 51374275
3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid
CID 87100792
3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid
CID 162966138
3-[2-(1-carboxypropan-2-yloxy)ethoxy]butanoic acid
CID 139938687
4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid
CID 54168294
3-(trifluoromethoxy)butanoic acid
CID 87118364
(3R)-3-(trifluoromethoxy)butanoic acid
CID 107876657
3-(2-cyanoacetyl)oxybutanoic acid
CID 141155842
3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid
CID 58860174
3-ethoxybutanoic acid
CID 20508399
3-(2-aminoethoxy)butanoic acid
CID 146218165

Frequently Asked Questions

What is the IUPAC name of 3-carbonofluoridoyloxybutanoic acid?
The IUPAC name of 3-carbonofluoridoyloxybutanoic acid (CID 130374957) is 3-carbonofluoridoyloxybutanoic acid.
What is the SMILES notation for 3-carbonofluoridoyloxybutanoic acid?
The canonical SMILES for 3-carbonofluoridoyloxybutanoic acid is CC(CC(=O)O)OC(=O)F.
What is the InChIKey of 3-carbonofluoridoyloxybutanoic acid?
The InChIKey is ZUTARPHACSKEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO4/c1-3(2-4(7)8)10-5(6)9/h3H,2H2,1H3,(H,7,8).
What are the key properties of 3-carbonofluoridoyloxybutanoic acid?
3-carbonofluoridoyloxybutanoic acid has a molecular weight of 150.10 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonofluoridoyloxybutanoic acid is sourced from PubChem (CID 130374957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).