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Acetylenedicarboxylic acid

CAT: 0127-OR1028326-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1028326-01Size:5 g
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CAS Number
142-45-0
Synonyms
But-2-ynedioic acid
Purity
95%
Smiles
C(#CC(=O)O)C(=O)O

Chemical Information

2-Butynedioic acid

Butynedioic acid is an acetylenic compound that is acetylene in which the hydrogens are replaced by carboxy groups. It is a C4-dicarboxylic acid and an acetylenic compound. It is a conjugate acid of an acetylenedicarboxylate(1-).

CAS Number142-45-0
PubChem CID371
IUPAC Namebut-2-ynedioic acid
Molecular FormulaC4H2O4
Molecular Weight114.06
XLogP0.1
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity161
SMILES
C(#CC(=O)O)C(=O)O
InChI
InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)
InChIKey
YTIVTFGABIZHHX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Butynedioic acid
CAS: 142-45-0
CID: 371
Formula: C4H2O4
MW: 114.06
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight114.06
XLogP30.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass113.99530854
Monoisotopic Mass113.99530854
Topological Polar Surface Area74.6 Ų
Heavy Atom Count8
Formal Charge0
Complexity161
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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