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86803-14-7 | Pentanedioic acid,2-(1-pyrenyl)-, 1-ethyl ester
CAS No: 86803-14-7 Catalog No: AG004J3C MDL No:
Product Description
Catalog Number:
AG004J3C
Chemical Name:
Pentanedioic acid,2-(1-pyrenyl)-, 1-ethyl ester
CAS Number:
86803-14-7
Molecular Formula:
C23H20O4
Molecular Weight:
360.4025
IUPAC Name:
5-ethoxy-5-oxo-4-pyren-1-ylpentanoic acid
InChI:
InChI=1S/C23H20O4/c1-2-27-23(26)19(12-13-20(24)25)17-10-8-16-7-6-14-4-3-5-15-9-11-18(17)22(16)21(14)15/h3-11,19H,2,12-13H2,1H3,(H,24,25)
InChI Key:
IULLELDBNIPVHU-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(c1ccc2c3c1ccc1c3c(cc2)ccc1)CCC(=O)O
Properties
Complexity:
559
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.136g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
360.409g/mol
Monoisotopic Mass:
360.136g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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