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137052-52-9 | 9,12-Octadecadienoic acid, 6-(acetyloxy)-, methyl ester, (Z,Z)- (9CI)
CAS No: 137052-52-9 Catalog No: AG0012RI MDL No:
Product Description
Catalog Number:
AG0012RI
Chemical Name:
9,12-Octadecadienoic acid, 6-(acetyloxy)-, methyl ester, (Z,Z)- (9CI)
CAS Number:
137052-52-9
Molecular Formula:
C21H36O4
Molecular Weight:
352.5081
IUPAC Name:
methyl 6-acetyloxyoctadeca-9,12-dienoate
InChI:
InChI=1S/C21H36O4/c1-4-5-6-7-8-9-10-11-12-13-16-20(25-19(2)22)17-14-15-18-21(23)24-3/h8-9,11-12,20H,4-7,10,13-18H2,1-3H3
InChI Key:
QRRBSTUAHZJKKP-UHFFFAOYSA-N
SMILES:
CCCCC/C=C\C/C=C\CCC(OC(=O)C)CCCCC(=O)OC
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
352.261g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
352.515g/mol
Monoisotopic Mass:
352.261g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
2
XLogP3:
5.8
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