5-Ethynylisophthalaldehyde
Product Information
Molecular Formula
C10H6O2
Molecular Weight
158.15
Synonyms
5-ethynylbenzene-1,3-dicarbaldehyde; 1,3-Benzenedicarboxaldehyde, 5-ethynyl- (9CI); 1,3-diformyl-5-ethynylbenzene
IUPAC Name
5-ethynylbenzene-1,3-dicarbaldehyde
SMILES
C#CC1=CC(=CC(=C1)C=O)C=O
InChI
InChI=1S/C10H6O2/c1-2-8-3-9(6-11)5-10(4-8)7-12/h1,3-7H
InChI Key
BYZDVHVYWADRID-UHFFFAOYSA-N
Purity
98+%
Computed Properties
XLogP3
1.1
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
158.03677943
Monoisotopic Mass
158.03677943
Topological Polar Surface Area
34.1
Heavy Atom Count
12
Formal Charge
0
Complexity
207
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 20813910 | 2010-10-01 | Topographic studies of the GroEL-GroES chaperonin complex by chemical cross-linking using diformyl ethynylbenzene: the power of high resolution electron transfer dissociation for determination of both peptide sequences and their attachment sites | Molecular & cellular proteomics : MCP |
