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113704-38-4 | Propanedioic acid, 2-(2-buten-1-yl)-2-(2-propyn-1-yl)-, 1,3-dimethyl ester
CAS No: 113704-38-4 Catalog No: AG0009EI MDL No:
Product Description
Catalog Number:
AG0009EI
Chemical Name:
Propanedioic acid, 2-(2-buten-1-yl)-2-(2-propyn-1-yl)-, 1,3-dimethyl ester
CAS Number:
113704-38-4
Molecular Formula:
C12H16O4
Molecular Weight:
224.2530
IUPAC Name:
dimethyl 2-but-1-enyl-2-prop-1-ynylpropanedioate
InChI:
InChI=1S/C12H16O4/c1-5-7-9-12(8-6-2,10(13)15-3)11(14)16-4/h7,9H,5H2,1-4H3
InChI Key:
JMAZGPSOMKUKDX-UHFFFAOYSA-N
SMILES:
C#CCC(C(=O)OC)(C(=O)OC)CC=CC
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.105g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.256g/mol
Monoisotopic Mass:
224.105g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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