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84787-79-1 | 5,7,12-Trioxa-6-stannaoctacosa-2,9-dienoicacid, 6,6-dibutyl-4,8,11-trioxo-, hexadecyl ester (9CI)
CAS No: 84787-79-1 Catalog No: AG004OLX MDL No:
Product Description
Catalog Number:
AG004OLX
Chemical Name:
5,7,12-Trioxa-6-stannaoctacosa-2,9-dienoicacid, 6,6-dibutyl-4,8,11-trioxo-, hexadecyl ester (9CI)
CAS Number:
84787-79-1
Molecular Formula:
C48H88O8Sn
Molecular Weight:
911.9085
IUPAC Name:
4-O-[dibutyl-[(E)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (E)-but-2-enedioate
InChI:
InChI=1S/2C20H36O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;2*1-3-4-2;/h2*16-17H,2-15,18H2,1H3,(H,21,22);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*17-16+;;;
InChI Key:
WKBGYBQIHPLBDZ-PZFJUNEJSA-L
SMILES:
CCCC[Sn](OC(=O)C=CC(=O)OCCCCCCCCCCCCCCCC)(OC(=O)C=CC(=O)OCCCCCCCCCCCCCCCC)CCCC
EC Number:
284-121-6
Properties
Complexity:
946
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
912.55g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
911.934g/mol
Monoisotopic Mass:
912.55g/mol
Rotatable Bond Count:
46
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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