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116663-53-7 | Propanedioic acid, 2-[(2E)-4-bromo-2-buten-1-yl]-2-(2-propyn-1-yl)-, 1,3-dimethyl ester
CAS No: 116663-53-7 Catalog No: AG000CYH MDL No:
Product Description
Catalog Number:
AG000CYH
Chemical Name:
Propanedioic acid, 2-[(2E)-4-bromo-2-buten-1-yl]-2-(2-propyn-1-yl)-, 1,3-dimethyl ester
CAS Number:
116663-53-7
Molecular Formula:
C12H15BrO4
Molecular Weight:
303.1491
IUPAC Name:
dimethyl 2-(4-bromobut-2-enyl)-2-prop-1-ynylpropanedioate
InChI:
InChI=1S/C12H15BrO4/c1-4-7-12(10(14)16-2,11(15)17-3)8-5-6-9-13/h5-6H,8-9H2,1-3H3
InChI Key:
SMUMAEPIEINOCL-UHFFFAOYSA-N
SMILES:
BrC/C=C/CC(C(=O)OC)(C(=O)OC)CC#C
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.015g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.152g/mol
Monoisotopic Mass:
302.015g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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