3-Butynoic acid
C₄H₄O₂·84.070 g/mol·CID 137547
IUPAC: but-3-ynoic acid
Also known as: but-3-ynoic acid, 2345-51-9, But-3-insaeure, CH.$.CCH2COOH, CHEBI:1461 (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
84.070g/mol
Exact Mass
84.021129Da
Monoisotopic Mass
84.021129Da
XLogP
0.0
Polar Surface Area
37.3Ų
Complexity
95
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
2
Rotatable Bonds
1
Heavy Atoms
6
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 84.1 g/mol
MW ≤ 500
✓ 0.0
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H301Toxic if swallowedH311Toxic in contact with skinH314Causes severe skin burns and eye damage
Source: PubChem GHS Classification. Always consult the SDS for handling.
Isomers8 compounds with formula C₄H₄O₂
2H-furan-5-one
CID 10341 · 84.1 g/mol
4-methylideneoxetan-2-one
CID 12661 · 84.1 g/mol
but-2-ynoic acid
CID 68535 · 84.1 g/mol
3H-furan-2-one
CID 140765 · 84.1 g/mol
methyl prop-2-ynoate
CID 13536 · 84.1 g/mol
1,4-dioxine
CID 78968 · 84.1 g/mol
(Z)-but-2-enedial
CID 5323604 · 84.1 g/mol
(E)-but-2-enedial
CID 5287477 · 84.1 g/mol