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158182-76-4 | 8,17,19-Tricosatriene-4,6-diynoic acid, 18-bromo-, (8E,17E,19E)-
CAS No: 158182-76-4 Catalog No: AG001Q1G MDL No:
Product Description
Catalog Number:
AG001Q1G
Chemical Name:
8,17,19-Tricosatriene-4,6-diynoic acid, 18-bromo-, (8E,17E,19E)-
CAS Number:
158182-76-4
Molecular Formula:
C23H31BrO2
Molecular Weight:
419.3950
IUPAC Name:
18-bromotricosa-8,17,19-trien-4,6-diynoic acid
InChI:
InChI=1S/C23H31BrO2/c1-2-3-16-19-22(24)20-17-14-12-10-8-6-4-5-7-9-11-13-15-18-21-23(25)26/h5,7,16,19-20H,2-4,6,8,10,12,14,17-18,21H2,1H3,(H,25,26)
InChI Key:
PCGVSAVRGNUUGL-UHFFFAOYSA-N
SMILES:
CCC/C=C/C(=C\CCCCCCC/C=C/C#CC#CCCC(=O)O)/Br
Properties
Complexity:
599
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
418.151g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
419.403g/mol
Monoisotopic Mass:
418.151g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
XLogP3:
7.9
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