2-formylbut-3-enoic acid

C5H6O3 — CID 87992568

IUPAC2-formylbut-3-enoic acid
SMILESC=CC(C=O)C(=O)O
InChIInChI=1S/C5H6O3/c1-2-4(3-6)5(7)8/h2-4H,1H2,(H,7,8)
InChIKeyDFFZDRZVWPHGSJ-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.07
Rot. Bonds3

About 2-formylbut-3-enoic acid

2-formylbut-3-enoic acid (PubChem CID 87992568) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 2-formylbut-3-enoic acid.

Molecular Properties

Compound Name2-formylbut-3-enoic acid
PubChem CID87992568
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name2-formylbut-3-enoic acid
SMILESC=CC(C=O)C(=O)O
InChIInChI=1S/C5H6O3/c1-2-4(3-6)5(7)8/h2-4H,1H2,(H,7,8)
InChIKeyDFFZDRZVWPHGSJ-UHFFFAOYSA-N
XLogP0.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.07
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methanethioylbut-3-enoic acid
CID 23199786
2-ethenyl-4-phenylbut-3-enoic acid
CID 54369219
sodium 2-ethenylbut-3-enoate
CID 23676567
2,3-dihydroxybutanedioic acid;prop-1-ene
CID 172844787
2-formylpropanedioic acid
CID 22999737
formic acid;bis(prop-2-enoic acid)
CID 88502966
2-(1-hydroxyprop-2-enoxy)but-3-enoic acid
CID 87617356
azane;2-fluorobut-3-enoic acid
CID 173159919
2-(1-carboxyprop-2-enylamino)but-3-enoic acid
CID 66821518
1-carboxyprop-2-enylazanium chloride
CID 87996071
chloroethene;2-ethenyl-4-phenylbut-3-enoic acid
CID 88778959
acetic acid;formic acid;hydrogen peroxide
CID 172718921

Frequently Asked Questions

What is the IUPAC name of 2-formylbut-3-enoic acid?
The IUPAC name of 2-formylbut-3-enoic acid (CID 87992568) is 2-formylbut-3-enoic acid.
What is the SMILES notation for 2-formylbut-3-enoic acid?
The canonical SMILES for 2-formylbut-3-enoic acid is C=CC(C=O)C(=O)O.
What is the InChIKey of 2-formylbut-3-enoic acid?
The InChIKey is DFFZDRZVWPHGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-2-4(3-6)5(7)8/h2-4H,1H2,(H,7,8).
What are the key properties of 2-formylbut-3-enoic acid?
2-formylbut-3-enoic acid has a molecular weight of 114.10 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylbut-3-enoic acid is sourced from PubChem (CID 87992568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).