Standard Compound Records

Database Entry: cq_01964

2D-Structure

3D-Structure

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Basic Information

Name:Acetylenedicarboxylate;Acetylenedicarboxylic acid;2-Butynedioic acid
Synonyms:Acetylenedicarboxylate;Acetylenedicarboxylic acid;2-Butynedioic acid;142-45-0;928-04-1;ACETYLENEDICARBOXYLIC ACID;Acetylenedicarboxylic acid (8CI);Butynedioic acid;EINECS 205-536-0;NSC 1903;but-2-ynedioic acid
Molecular Weight:114.05628
Formula:C4H2O4
CAS:142-45-0;928-04-1
Isomeric SMILES:C(#CC(=O)O)C(=O)O
Canonical SMILES:C(#CC(=O)O)C(=O)O
InChI:InChI=1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-4.69 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C03248
PubChem SID:152037
PubChem CID:371
ChemIDplus:000142450
CHEBI:30781
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-1831|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00447 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4957,5,333154.0N_AN_A152.7
2C4749,81179.2N_AN_A75.6
3O539,155N_AN_AN_AN_A
4O32965N_AN_AN_AN_A
5C4847,102179.2N_AN_A75.6
6C41058,6,443154.0N_AN_A152.7
7O6310,275N_AN_AN_AN_A
8O421085N_AN_AN_AN_A
9H115N_AN_A11.0N_AN_AN_A
10H216N_AN_A11.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:113.995308553
C13N14 Mass data:118.008727904
C12N15 Mass data:113.995308553
C13N15 Mass data:118.008727904

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 3 H4
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: