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127589-88-2 | Benzoic acid, 2,5-dihydroxy-, octadecyl ester
CAS No: 127589-88-2 Catalog No: AG000X6I MDL No:
Product Description
Catalog Number:
AG000X6I
Chemical Name:
Benzoic acid, 2,5-dihydroxy-, octadecyl ester
CAS Number:
127589-88-2
Molecular Formula:
C25H42O4
Molecular Weight:
406.5986
IUPAC Name:
octadecyl 2,5-dihydroxybenzoate
InChI:
InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-25(28)23-21-22(26)18-19-24(23)27/h18-19,21,26-27H,2-17,20H2,1H3
InChI Key:
JDLMJORPZGIHDY-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)ccc1O
Properties
Complexity:
385
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
406.308g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
406.607g/mol
Monoisotopic Mass:
406.308g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.9
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