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830319-52-3 | 3-Butenoic acid, 2-hydroxy-4-(4-methylphenyl)-, ethyl ester, (2S,3E)-
CAS No: 830319-52-3 Catalog No: AG004YBR MDL No:
Product Description
Catalog Number:
AG004YBR
Chemical Name:
3-Butenoic acid, 2-hydroxy-4-(4-methylphenyl)-, ethyl ester, (2S,3E)-
CAS Number:
830319-52-3
Molecular Formula:
C13H16O3
Molecular Weight:
220.2643
IUPAC Name:
ethyl (2S)-2-hydroxy-4-(4-methylphenyl)but-3-enoate
InChI:
InChI=1S/C13H16O3/c1-3-16-13(15)12(14)9-8-11-6-4-10(2)5-7-11/h4-9,12,14H,3H2,1-2H3/t12-/m0/s1
InChI Key:
QQMGHTZWWMESDT-LBPRGKRZSA-N
SMILES:
CCOC(=O)[C@H](/C=C/c1ccc(cc1)C)O
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
220.11g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.268g/mol
Monoisotopic Mass:
220.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
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