2-formylbutanoic acid

C5H8O3 — CID 13470445

IUPAC2-formylbutanoic acid
SMILESCCC(C=O)C(=O)O
InChIInChI=1S/C5H8O3/c1-2-4(3-6)5(7)8/h3-4H,2H2,1H3,(H,7,8)
InChIKeyFKJHLNDJJGVDEE-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.30
Rot. Bonds3

About 2-formylbutanoic acid

2-formylbutanoic acid (PubChem CID 13470445) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 2-formylbutanoic acid.

Molecular Properties

Compound Name2-formylbutanoic acid
PubChem CID13470445
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name2-formylbutanoic acid
SMILESCCC(C=O)C(=O)O
InChIInChI=1S/C5H8O3/c1-2-4(3-6)5(7)8/h3-4H,2H2,1H3,(H,7,8)
InChIKeyFKJHLNDJJGVDEE-UHFFFAOYSA-N
XLogP0.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-oxobutanedial
CID 172742437
2-formylbutanoyl chloride
CID 23185799
(E)-2-ethylpent-3-enoic acid
CID 12678748
(2S)-2-methanimidoylbutanoic acid;hydrochloride
CID 174755849
2-ethyl-3-iminobutanal
CID 123144543
2-acetyl-4-oxopentanal
CID 87449777
2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal
CID 175828344
acetic acid;tetraethylphosphanium
CID 159003626
acetic acid;2-methylbutane
CID 172862544
CID 18352332
CID 18352332
(2R)-2-formylhept-6-ynoic acid
CID 137349198
4-ethylhepta-2,5-dienedioic acid
CID 54361689

Frequently Asked Questions

What is the IUPAC name of 2-formylbutanoic acid?
The IUPAC name of 2-formylbutanoic acid (CID 13470445) is 2-formylbutanoic acid.
What is the SMILES notation for 2-formylbutanoic acid?
The canonical SMILES for 2-formylbutanoic acid is CCC(C=O)C(=O)O.
What is the InChIKey of 2-formylbutanoic acid?
The InChIKey is FKJHLNDJJGVDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-2-4(3-6)5(7)8/h3-4H,2H2,1H3,(H,7,8).
What are the key properties of 2-formylbutanoic acid?
2-formylbutanoic acid has a molecular weight of 116.12 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylbutanoic acid is sourced from PubChem (CID 13470445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).