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126229-90-1 | Benzoic acid, 3,4,5-tris(octadecyloxy)-
CAS No: 126229-90-1 Catalog No: AG000SDN MDL No:
Product Description
Catalog Number:
AG000SDN
Chemical Name:
Benzoic acid, 3,4,5-tris(octadecyloxy)-
CAS Number:
126229-90-1
Molecular Formula:
C61H114O5
Molecular Weight:
927.5549
IUPAC Name:
3,4,5-trioctadecoxybenzoic acid
InChI:
InChI=1S/C61H114O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-64-58-55-57(61(62)63)56-59(65-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(58)66-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h55-56H,4-54H2,1-3H3,(H,62,63)
InChI Key:
YJLXJPHAFLSYKQ-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCOc1c(OCCCCCCCCCCCCCCCCCC)cc(cc1OCCCCCCCCCCCCCCCCCC)C(=O)O
Properties
Complexity:
893
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
926.867g/mol
Formal Charge:
0
Heavy Atom Count:
66
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
927.578g/mol
Monoisotopic Mass:
926.867g/mol
Rotatable Bond Count:
55
Topological Polar Surface Area:
65A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
27.9
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