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89036-54-4 | Docosanoic acid,(2-heneicosyl-4(5H)-oxazolylidene)bis(methylene) ester (9CI)
CAS No: 89036-54-4 Catalog No: AG00424X MDL No:
Product Description
Catalog Number:
AG00424X
Chemical Name:
Docosanoic acid,(2-heneicosyl-4(5H)-oxazolylidene)bis(methylene) ester (9CI)
CAS Number:
89036-54-4
Molecular Formula:
C70H135NO5
Molecular Weight:
1070.8246
IUPAC Name:
[4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate
InChI:
InChI=1S/C70H135NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67-71-70(64-74-67,65-75-68(72)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-76-69(73)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-66H2,1-3H3
InChI Key:
VFNCJBYJJVLQGT-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCCCCC1=NC(CO1)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
EC Number:
289-464-5
Properties
Complexity:
1160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1070.034g/mol
Formal Charge:
0
Heavy Atom Count:
76
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1070.852g/mol
Monoisotopic Mass:
1070.034g/mol
Rotatable Bond Count:
66
Topological Polar Surface Area:
74.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
31.2
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