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84006-23-5 | 9,12-Octadecadienoicacid, 1,2-dimethyl-1,2-ethanediyl ester (9CI)
CAS No: 84006-23-5 Catalog No: AG0051RU MDL No:
Product Description
Catalog Number:
AG0051RU
Chemical Name:
9,12-Octadecadienoicacid, 1,2-dimethyl-1,2-ethanediyl ester (9CI)
CAS Number:
84006-23-5
Molecular Formula:
C40H70O4
Molecular Weight:
614.9814
IUPAC Name:
3-octadeca-9,12-dienoyloxybutan-2-yl octadeca-9,12-dienoate
InChI:
InChI=1S/C40H70O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41)43-37(3)38(4)44-40(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,37-38H,5-12,17-18,23-36H2,1-4H3
InChI Key:
FRAVYFVQHSYGMX-UHFFFAOYSA-N
SMILES:
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(C(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)C)C
Properties
Complexity:
699
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
614.527g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
614.996g/mol
Monoisotopic Mass:
614.527g/mol
Rotatable Bond Count:
33
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
4
XLogP3:
14.5
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