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209679-19-6 | Benzenepropanoic acid, 4-(1,1-dimethylethoxy)-β-methyl-, (βS)-
CAS No: 209679-19-6 Catalog No: AG002KCO MDL No:MFCD00792587
Product Description
Catalog Number:
AG002KCO
Chemical Name:
Benzenepropanoic acid, 4-(1,1-dimethylethoxy)-β-methyl-, (βS)-
CAS Number:
209679-19-6
Molecular Formula:
C14H20O3
Molecular Weight:
236.3068
MDL Number:
MFCD00792587
IUPAC Name:
(3S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
InChI:
InChI=1S/C14H20O3/c1-10(9-13(15)16)11-5-7-12(8-6-11)17-14(2,3)4/h5-8,10H,9H2,1-4H3,(H,15,16)/t10-/m0/s1
InChI Key:
MJRNBWCHZXWUCY-JTQLQIEISA-N
SMILES:
C[C@H](c1ccc(cc1)OC(C)(C)C)CC(=O)O
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
236.141g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.311g/mol
Monoisotopic Mass:
236.141g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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