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1257397-44-6 | Benzeneacetic acid, 3-hydroxy-α-(2-methylpropyl)-, methyl ester
CAS No: 1257397-44-6 Catalog No: AG000OLL MDL No:MFCD19441407
Product Description
Catalog Number:
AG000OLL
Chemical Name:
Benzeneacetic acid, 3-hydroxy-α-(2-methylpropyl)-, methyl ester
CAS Number:
1257397-44-6
Molecular Formula:
C13H18O3
Molecular Weight:
222.2802
MDL Number:
MFCD19441407
IUPAC Name:
methyl 2-(3-hydroxyphenyl)-4-methylpentanoate
InChI:
InChI=1S/C13H18O3/c1-9(2)7-12(13(15)16-3)10-5-4-6-11(14)8-10/h4-6,8-9,12,14H,7H2,1-3H3
InChI Key:
AFNUZJWYBPNWIZ-UHFFFAOYSA-N
SMILES:
COC(=O)C(c1cccc(c1)O)CC(C)C
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.284g/mol
Monoisotopic Mass:
222.126g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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