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89827-88-3 | 1,4-Naphthalenedione, 7-(acetyloxy)-2-methoxy-5-methyl-
CAS No: 89827-88-3 Catalog No: AG003XMJ MDL No:
Product Description
Catalog Number:
AG003XMJ
Chemical Name:
1,4-Naphthalenedione, 7-(acetyloxy)-2-methoxy-5-methyl-
CAS Number:
89827-88-3
Molecular Formula:
C14H12O5
Molecular Weight:
260.2421
IUPAC Name:
(7-methoxy-4-methyl-5,8-dioxonaphthalen-2-yl) acetate
InChI:
InChI=1S/C14H12O5/c1-7-4-9(19-8(2)15)5-10-13(7)11(16)6-12(18-3)14(10)17/h4-6H,1-3H3
InChI Key:
KWZZTJQFAHQMFR-UHFFFAOYSA-N
SMILES:
COC1=CC(=O)c2c(C1=O)cc(cc2C)OC(=O)C
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.068g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
260.245g/mol
Monoisotopic Mass:
260.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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