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158182-78-6 | 8,17,19-Tricosatriene-4,6-diynoic acid, 18-bromo-16-hydroxy-, (8E,17E,19E)-
CAS No: 158182-78-6 Catalog No: AG001Q1F MDL No:
Product Description
Catalog Number:
AG001Q1F
Chemical Name:
8,17,19-Tricosatriene-4,6-diynoic acid, 18-bromo-16-hydroxy-, (8E,17E,19E)-
CAS Number:
158182-78-6
Molecular Formula:
C23H31BrO3
Molecular Weight:
435.3944
IUPAC Name:
18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid
InChI:
InChI=1S/C23H31BrO3/c1-2-3-14-17-21(24)20-22(25)18-15-12-10-8-6-4-5-7-9-11-13-16-19-23(26)27/h4-5,14,17,20,22,25H,2-3,6,8,10,12,15-16,18-19H2,1H3,(H,26,27)
InChI Key:
OPRGCPSNLIJMIG-UHFFFAOYSA-N
SMILES:
CCC/C=C/C(=C\C(CCCCCC/C=C/C#CC#CCCC(=O)O)O)/Br
Properties
Complexity:
632
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
434.146g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
435.402g/mol
Monoisotopic Mass:
434.146g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
3
XLogP3:
6.4
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