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1020719-49-6 | Benzeneacetic acid, 4-(4-hydroxy-1-butyn-1-yl)-α,α-di(methyl-d3)-, methyl ester
CAS No: 1020719-49-6 Catalog No: AG0006JE MDL No:
Product Description
Catalog Number:
AG0006JE
Chemical Name:
Benzeneacetic acid, 4-(4-hydroxy-1-butyn-1-yl)-α,α-di(methyl-d3)-, methyl ester
CAS Number:
1020719-49-6
Molecular Formula:
C15H12D6O3
Molecular Weight:
252.3386
IUPAC Name:
methyl 3,3,3-trideuterio-2-[4-(4-hydroxybut-1-ynyl)phenyl]-2-(trideuteriomethyl)propanoate
InChI:
InChI=1S/C15H18O3/c1-15(2,14(17)18-3)13-9-7-12(8-10-13)6-4-5-11-16/h7-10,16H,5,11H2,1-3H3/i1D3,2D3
InChI Key:
QZGRXTVHAIGNKD-WFGJKAKNSA-N
SMILES:
C([2H])(C(C([2H])([2H])[2H])(c1ccc(cc1)C#CCCO)C(=O)OC)([2H])[2H]
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.163g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
6
Molecular Weight:
252.343g/mol
Monoisotopic Mass:
252.163g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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