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1142224-26-7 | Benzenepropanoic acid, 3-hydroxy-β-(1-methylethyl)-, methyl ester
CAS No: 1142224-26-7 Catalog No: AG000AV3 MDL No:MFCD27959540
Product Description
Catalog Number:
AG000AV3
Chemical Name:
Benzenepropanoic acid, 3-hydroxy-β-(1-methylethyl)-, methyl ester
CAS Number:
1142224-26-7
Molecular Formula:
C13H18O3
Molecular Weight:
222.2802
MDL Number:
MFCD27959540
IUPAC Name:
methyl 3-(3-hydroxyphenyl)-4-methylpentanoate
InChI:
InChI=1S/C13H18O3/c1-9(2)12(8-13(15)16-3)10-5-4-6-11(14)7-10/h4-7,9,12,14H,8H2,1-3H3
InChI Key:
LPNDMJQBOFLBRG-UHFFFAOYSA-N
SMILES:
COC(=O)CC(c1cccc(c1)O)C(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:
2.8
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