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13045-56-2 | 9-Octadecenoic acid, 8-hydroperoxy-, methyl ester, (Z)- (9CI)
CAS No: 13045-56-2 Catalog No: AG000UGO MDL No:
Product Description
Catalog Number:
AG000UGO
Chemical Name:
9-Octadecenoic acid, 8-hydroperoxy-, methyl ester, (Z)- (9CI)
CAS Number:
13045-56-2
Molecular Formula:
C19H36O4
Molecular Weight:
328.4867
IUPAC Name:
methyl 8-hydroperoxyoctadec-9-enoate
InChI:
InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-12-15-18(23-21)16-13-10-11-14-17-19(20)22-2/h12,15,18,21H,3-11,13-14,16-17H2,1-2H3
InChI Key:
HAMWHUVAVRLDJS-UHFFFAOYSA-N
SMILES:
CCCCCCCC/C=C\C(CCCCCCC(=O)OC)OO
Properties
Complexity:
289
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.261g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
328.493g/mol
Monoisotopic Mass:
328.261g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
6.2
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