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1292290-97-1 | Benzenepropanoic acid, 4-hydroxy-β-1-propyn-1-yl-, ethyl ester, (βS)-
CAS No: 1292290-97-1 Catalog No: AG000YZ9 MDL No:MFCD27956896
Product Description
Catalog Number:
AG000YZ9
Chemical Name:
Benzenepropanoic acid, 4-hydroxy-β-1-propyn-1-yl-, ethyl ester, (βS)-
CAS Number:
1292290-97-1
Molecular Formula:
C14H16O3
Molecular Weight:
232.2750
MDL Number:
MFCD27956896
IUPAC Name:
ethyl (3S)-3-(4-hydroxyphenyl)hex-4-ynoate
InChI:
InChI=1S/C14H16O3/c1-3-5-12(10-14(16)17-4-2)11-6-8-13(15)9-7-11/h6-9,12,15H,4,10H2,1-2H3/t12-/m0/s1
InChI Key:
IHSMNXDTRPKCCG-LBPRGKRZSA-N
SMILES:
CCOC(=O)C[C@@H](c1ccc(cc1)O)C#CC
Properties
Complexity:
302
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
232.11g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
232.279g/mol
Monoisotopic Mass:
232.11g/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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