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828913-54-8 | Propanedioic acid, 2-butynyl(3-oxopropyl)-, dimethyl ester
CAS No: 828913-54-8 Catalog No: AG004WEY MDL No:
Product Description
Catalog Number:
AG004WEY
Chemical Name:
Propanedioic acid, 2-butynyl(3-oxopropyl)-, dimethyl ester
CAS Number:
828913-54-8
Molecular Formula:
C12H16O5
Molecular Weight:
240.2524
IUPAC Name:
dimethyl 2-but-1-ynyl-2-(3-oxopropyl)propanedioate
InChI:
InChI=1S/C12H16O5/c1-4-5-7-12(8-6-9-13,10(14)16-2)11(15)17-3/h9H,4,6,8H2,1-3H3
InChI Key:
LMOAEZYRCJRQMV-UHFFFAOYSA-N
SMILES:
CCC#CC(C(=O)OC)(C(=O)OC)CCC=O
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.1g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
240.255g/mol
Monoisotopic Mass:
240.1g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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