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
Canonical 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
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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