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16881-63-3 | Benzoic acid, 4-hydroxy-3,5-bis(1-methylethyl)-, hexadecyl ester
CAS No: 16881-63-3 Catalog No: AG001YBR MDL No:
Product Description
Catalog Number:
AG001YBR
Chemical Name:
Benzoic acid, 4-hydroxy-3,5-bis(1-methylethyl)-, hexadecyl ester
CAS Number:
16881-63-3
Molecular Formula:
C29H50O3
Molecular Weight:
446.7055
IUPAC Name:
hexadecyl 4-hydroxy-3,5-di(propan-2-yl)benzoate
InChI:
InChI=1S/C29H50O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-29(31)25-21-26(23(2)3)28(30)27(22-25)24(4)5/h21-24,30H,6-20H2,1-5H3
InChI Key:
PZPVXRIRCWCIHB-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCOC(=O)c1cc(C(C)C)c(c(c1)C(C)C)O
Properties
Complexity:
441
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.376g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
446.716g/mol
Monoisotopic Mass:
446.376g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.4
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