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115948-61-3 | 1H-Pyrrole-1-acetic acid, 3,4-dioctadecyl-
CAS No: 115948-61-3 Catalog No: AG000H5P MDL No:
Product Description
Catalog Number:
AG000H5P
Chemical Name:
1H-Pyrrole-1-acetic acid, 3,4-dioctadecyl-
CAS Number:
115948-61-3
Molecular Formula:
C42H79NO2
Molecular Weight:
630.0822
IUPAC Name:
2-(3,4-dioctadecylpyrrol-1-yl)acetic acid
InChI:
InChI=1S/C42H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-43(39-42(44)45)38-41(40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36,39H2,1-2H3,(H,44,45)
InChI Key:
FMCOGBYSYQPARF-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCc1cn(cc1CCCCCCCCCCCCCCCCCC)CC(=O)O
Properties
Complexity:
564
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
629.611g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
630.099g/mol
Monoisotopic Mass:
629.611g/mol
Rotatable Bond Count:
36
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
19.3
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