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101713-10-4 | Pentanedioic acid, 3-phenyl-, 1-methyl ester, (3S)-
CAS No: 101713-10-4 Catalog No: AG0005AC MDL No:
Product Description
Catalog Number:
AG0005AC
Chemical Name:
Pentanedioic acid, 3-phenyl-, 1-methyl ester, (3S)-
CAS Number:
101713-10-4
Molecular Formula:
C12H13O4-
Molecular Weight:
221.2292
IUPAC Name:
5-methoxy-5-oxo-3-phenylpentanoic acid
InChI:
InChI=1S/C12H14O4/c1-16-12(15)8-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)
InChI Key:
SIXBYMVOMYSSOW-UHFFFAOYSA-N
SMILES:
COC(=O)C[C@@H](c1ccccc1)CC(=O)[O-]
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.089g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.24g/mol
Monoisotopic Mass:
222.089g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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