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101842-77-7 | 9,12-Octadecadienoic acid (9Z,12Z)-, 1-hexyl-12-(isohexadecyloxy)-12-oxododecyl ester (9CI)
CAS No: 101842-77-7 Catalog No: AG0005OU MDL No:
Product Description
Catalog Number:
AG0005OU
Chemical Name:
9,12-Octadecadienoic acid (9Z,12Z)-, 1-hexyl-12-(isohexadecyloxy)-12-oxododecyl ester (9CI)
CAS Number:
101842-77-7
Molecular Formula:
C52H98O4
Molecular Weight:
787.3321
IUPAC Name:
14-methylpentadecyl 12-octadeca-9,12-dienoyloxyoctadecanoate
InChI:
InChI=1S/C52H98O4/c1-5-7-9-11-12-13-14-15-16-17-20-23-30-35-41-47-52(54)56-50(44-38-10-8-6-2)45-39-33-28-24-25-29-34-40-46-51(53)55-48-42-36-31-26-21-18-19-22-27-32-37-43-49(3)4/h12-13,15-16,49-50H,5-11,14,17-48H2,1-4H3
InChI Key:
ZNCBZVGPENKARD-UHFFFAOYSA-N
SMILES:
CCCCCCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
Properties
Complexity:
861
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
786.747g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
787.352g/mol
Monoisotopic Mass:
786.747g/mol
Rotatable Bond Count:
47
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
2
XLogP3:
21.5
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