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161559-73-5 | 1H-Pyrrole-2-propanoic acid, 3,5-dimethyl-4-(1-oxooctadecyl)-
CAS No: 161559-73-5 Catalog No: AG001VOA MDL No:
Product Description
Catalog Number:
AG001VOA
Chemical Name:
1H-Pyrrole-2-propanoic acid, 3,5-dimethyl-4-(1-oxooctadecyl)-
CAS Number:
161559-73-5
Molecular Formula:
C27H47NO3
Molecular Weight:
433.6670
IUPAC Name:
3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid
InChI:
InChI=1S/C27H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)27-22(2)24(28-23(27)3)20-21-26(30)31/h28H,4-21H2,1-3H3,(H,30,31)
InChI Key:
LNSOICUEFLBDBF-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCC(=O)c1c(C)[nH]c(c1C)CCC(=O)O
Properties
Complexity:
479
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
433.356g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
433.677g/mol
Monoisotopic Mass:
433.356g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
70.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.4
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