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116074-77-2 | 1,4,5(8H)-Naphthalenetrione, 6,8,8-trimethyl-
CAS No: 116074-77-2 Catalog No: AG000BJZ MDL No:
Product Description
Catalog Number:
AG000BJZ
Chemical Name:
1,4,5(8H)-Naphthalenetrione, 6,8,8-trimethyl-
CAS Number:
116074-77-2
Molecular Formula:
C13H12O3
Molecular Weight:
216.2326
IUPAC Name:
6,8,8-trimethylnaphthalene-1,4,5-trione
InChI:
InChI=1S/C13H12O3/c1-7-6-13(2,3)11-9(15)5-4-8(14)10(11)12(7)16/h4-6H,1-3H3
InChI Key:
OBWFYGGWQLNBEQ-UHFFFAOYSA-N
SMILES:
O=C1C=CC(=O)C2=C1C(=O)C(=CC2(C)C)C
Properties
Complexity:
513
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.079g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.236g/mol
Monoisotopic Mass:
216.079g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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