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122181-87-7 | 2-Hexynedioic acid, 1-methyl ester
CAS No: 122181-87-7 Catalog No: AG0016W4 MDL No:
Product Description
Catalog Number:
AG0016W4
Chemical Name:
2-Hexynedioic acid, 1-methyl ester
CAS Number:
122181-87-7
Molecular Formula:
C7H7O4-
Molecular Weight:
155.1281
IUPAC Name:
6-methoxy-6-oxohex-4-ynoate
InChI:
InChI=1S/C7H8O4/c1-11-7(10)5-3-2-4-6(8)9/h2,4H2,1H3,(H,8,9)/p-1
InChI Key:
FJGXVKJNMDIVOZ-UHFFFAOYSA-M
SMILES:
[O-]C(=O)CCC#CC(=O)OC
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
155.034g/mol
Formal Charge:
-1
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
155.129g/mol
Monoisotopic Mass:
155.034g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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