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114212-49-6 | Benzoic acid, 2-hydroxy-3,5-bis[1-methyl-1-(3-methylphenyl)ethyl]-
CAS No: 114212-49-6 Catalog No: AG000ATA MDL No:
Product Description
Catalog Number:
AG000ATA
Chemical Name:
Benzoic acid, 2-hydroxy-3,5-bis[1-methyl-1-(3-methylphenyl)ethyl]-
CAS Number:
114212-49-6
Molecular Formula:
C27H30O3
Molecular Weight:
402.5253
IUPAC Name:
2-hydroxy-3,5-bis[2-(3-methylphenyl)propan-2-yl]benzoic acid
InChI:
InChI=1S/C27H30O3/c1-17-9-7-11-19(13-17)26(3,4)21-15-22(25(29)30)24(28)23(16-21)27(5,6)20-12-8-10-18(2)14-20/h7-16,28H,1-6H3,(H,29,30)
InChI Key:
MXZGRENVQXTIHK-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1)C(c1cc(C(=O)O)c(c(c1)C(c1cccc(c1)C)(C)C)O)(C)C
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.219g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
402.534g/mol
Monoisotopic Mass:
402.219g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8
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