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142270-72-2 | 2-Butynedioic acid, 1-methyl 4-propyl ester
CAS No: 142270-72-2 Catalog No: AG001I44 MDL No:
Product Description
Catalog Number:
AG001I44
Chemical Name:
2-Butynedioic acid, 1-methyl 4-propyl ester
CAS Number:
142270-72-2
Molecular Formula:
C8H10O4
Molecular Weight:
170.1626
IUPAC Name:
1-O-methyl 4-O-propyl but-2-ynedioate
InChI:
InChI=1S/C8H10O4/c1-3-6-12-8(10)5-4-7(9)11-2/h3,6H2,1-2H3
InChI Key:
JMKNKAQHOGMYRG-UHFFFAOYSA-N
SMILES:
CCCOC(=O)C#CC(=O)OC
Properties
Complexity:
230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.058g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.164g/mol
Monoisotopic Mass:
170.058g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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