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161180-11-6 | 5,8,11,14-Eicosatetraenoic acid, 2-oxo-2H-1-benzopyran-7-yl ester, (5Z,8Z,11Z,14Z)-
CAS No: 161180-11-6 Catalog No: AG001S84 MDL No:MFCD00797670
Product Description
Catalog Number:
AG001S84
Chemical Name:
5,8,11,14-Eicosatetraenoic acid, 2-oxo-2H-1-benzopyran-7-yl ester, (5Z,8Z,11Z,14Z)-
CAS Number:
161180-11-6
Molecular Formula:
C29H36O4
Molecular Weight:
448.5937
MDL Number:
MFCD00797670
IUPAC Name:
(2-oxochromen-7-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
InChI:
InChI=1S/C29H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(30)32-26-22-20-25-21-23-29(31)33-27(25)24-26/h6-7,9-10,12-13,15-16,20-24H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChI Key:
SFTGFGOBCQCZDY-DOFZRALJSA-N
SMILES:
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1ccc2c(c1)oc(=O)cc2
Properties
Complexity:
713
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
4
Exact Mass:
448.261g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
448.603g/mol
Monoisotopic Mass:
448.261g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.2
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