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116232-79-2 | Hexadecanoic acid, 1-pyrenylmethyl ester
CAS No: 116232-79-2 Catalog No: AG000C00 MDL No:
Product Description
Catalog Number:
AG000C00
Chemical Name:
Hexadecanoic acid, 1-pyrenylmethyl ester
CAS Number:
116232-79-2
Molecular Formula:
C33H42O2
Molecular Weight:
470.6854
IUPAC Name:
pyren-1-ylmethyl hexadecanoate
InChI:
InChI=1S/C33H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-31(34)35-25-29-22-21-28-20-19-26-16-15-17-27-23-24-30(29)33(28)32(26)27/h15-17,19-24H,2-14,18,25H2,1H3
InChI Key:
GZFSCKMHHGZHMD-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1
Properties
Complexity:
600
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
470.318g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
470.697g/mol
Monoisotopic Mass:
470.318g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12
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