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88697-12-5 | 2,4-Hexadiynedioic acid, dimethyl ester
CAS No: 88697-12-5 Catalog No: AG0047H7 MDL No:
Product Description
Catalog Number:
AG0047H7
Chemical Name:
2,4-Hexadiynedioic acid, dimethyl ester
CAS Number:
88697-12-5
Molecular Formula:
C8H6O4
Molecular Weight:
166.1308
IUPAC Name:
dimethyl hexa-2,4-diynedioate
InChI:
InChI=1S/C8H6O4/c1-11-7(9)5-3-4-6-8(10)12-2/h1-2H3
InChI Key:
VIFLSBRKJGYTHE-UHFFFAOYSA-N
SMILES:
COC(=O)C#CC#CC(=O)OC
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
166.027g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
166.132g/mol
Monoisotopic Mass:
166.027g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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