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125804-08-2 | Docosanoic acid, 2-octyldodecyl ester
CAS No: 125804-08-2 Catalog No: AG000OSH MDL No:
Product Description
Catalog Number:
AG000OSH
Chemical Name:
Docosanoic acid, 2-octyldodecyl ester
CAS Number:
125804-08-2
Molecular Formula:
C42H84O2
Molecular Weight:
621.1152
IUPAC Name:
icosan-9-yl docosanoate
InChI:
InChI=1S/C42H84O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-29-31-34-37-40-42(43)44-41(38-35-32-15-12-9-6-3)39-36-33-30-28-17-14-11-8-5-2/h41H,4-40H2,1-3H3
InChI Key:
JVJJISDLTWOEAR-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCC
Properties
Complexity:
530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
620.647g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
621.132g/mol
Monoisotopic Mass:
620.647g/mol
Rotatable Bond Count:
39
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
20.3
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