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86568-51-6 | 1-[1-(hydroperoxymethyl)-1-cyclohexa-2,4-dienyl]phenanthrene
CAS No: 86568-51-6 Catalog No: AG004UKZ MDL No:
Product Description
Catalog Number:
AG004UKZ
Chemical Name:
1-[1-(hydroperoxymethyl)-1-cyclohexa-2,4-dienyl]phenanthrene
CAS Number:
86568-51-6
Molecular Formula:
C21H18O2
Molecular Weight:
302.3664
IUPAC Name:
1-[1-(hydroperoxymethyl)cyclohexa-2,4-dien-1-yl]phenanthrene
InChI:
InChI=1S/C21H18O2/c22-23-15-21(13-4-1-5-14-21)20-10-6-9-18-17-8-3-2-7-16(17)11-12-19(18)20/h1-13,22H,14-15H2
InChI Key:
KIQMKFRMEBBNDI-UHFFFAOYSA-N
SMILES:
OOCC1(CC=CC=C1)c1cccc2c1ccc1c2cccc1
Properties
Complexity:
469
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.131g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
302.373g/mol
Monoisotopic Mass:
302.131g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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