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125992-60-1 | 5,8,11,13,17-Eicosapentaenoic acid, 15-hydroperoxy-, (5Z,8Z,11Z,13E,15S,17Z)-
CAS No: 125992-60-1 Catalog No: AG000QNN MDL No:MFCD00065836
Product Description
Catalog Number:
AG000QNN
Chemical Name:
5,8,11,13,17-Eicosapentaenoic acid, 15-hydroperoxy-, (5Z,8Z,11Z,13E,15S,17Z)-
CAS Number:
125992-60-1
Molecular Formula:
C20H30O4
Molecular Weight:
334.4498
MDL Number:
MFCD00065836
IUPAC Name:
(5Z,8Z,11Z,13E,15S,17Z)-15-hydroperoxyicosa-5,8,11,13,17-pentaenoic acid
InChI:
InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1
InChI Key:
FPMFSFWYWZLDKP-DBVSHIMFSA-N
SMILES:
CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
5
Exact Mass:
334.214g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
334.456g/mol
Monoisotopic Mass:
334.214g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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