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80213-78-1 | 1,4-Naphthalenedione, 5-methoxy-2-methyl-3-propyl-
CAS No: 80213-78-1 Catalog No: AG005CAH MDL No:
Product Description
Catalog Number:
AG005CAH
Chemical Name:
1,4-Naphthalenedione, 5-methoxy-2-methyl-3-propyl-
CAS Number:
80213-78-1
Molecular Formula:
C15H16O3
Molecular Weight:
244.2857
IUPAC Name:
5-methoxy-2-methyl-3-propylnaphthalene-1,4-dione
InChI:
InChI=1S/C15H16O3/c1-4-6-10-9(2)14(16)11-7-5-8-12(18-3)13(11)15(10)17/h5,7-8H,4,6H2,1-3H3
InChI Key:
WNTVOXRIDGLFGO-UHFFFAOYSA-N
SMILES:
CCCC1=C(C)C(=O)c2c(C1=O)c(OC)ccc2
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.11g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
244.29g/mol
Monoisotopic Mass:
244.11g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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