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117500-14-8 | Propanedioic acid, 2-(2-butyn-1-yl)-, 1,3-diethyl ester
CAS No: 117500-14-8 Catalog No: AG000ED8 MDL No:
Product Description
Catalog Number:
AG000ED8
Chemical Name:
Propanedioic acid, 2-(2-butyn-1-yl)-, 1,3-diethyl ester
CAS Number:
117500-14-8
Molecular Formula:
C11H16O4
Molecular Weight:
212.2423
IUPAC Name:
diethyl 2-but-1-ynylpropanedioate
InChI:
InChI=1S/C11H16O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-6H2,1-3H3
InChI Key:
XLQNMQAQPGSXMG-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(=O)OCC)CC#CC
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.105g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
212.245g/mol
Monoisotopic Mass:
212.105g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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