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138779-68-7 | 1,4-Naphthalenedione, 2-(3-hydroxy-2,2-dimethylpropyl)-
CAS No: 138779-68-7 Catalog No: AG0019KJ MDL No:
Product Description
Catalog Number:
AG0019KJ
Chemical Name:
1,4-Naphthalenedione, 2-(3-hydroxy-2,2-dimethylpropyl)-
CAS Number:
138779-68-7
Molecular Formula:
C15H16O3
Molecular Weight:
244.2857
IUPAC Name:
2-(3-hydroxy-2,2-dimethylpropyl)naphthalene-1,4-dione
InChI:
InChI=1S/C15H16O3/c1-15(2,9-16)8-10-7-13(17)11-5-3-4-6-12(11)14(10)18/h3-7,16H,8-9H2,1-2H3
InChI Key:
BUHXHIJZKFSBHP-UHFFFAOYSA-N
SMILES:
OCC(CC1=CC(=O)c2c(C1=O)cccc2)(C)C
Properties
Complexity:
393
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:
1
Isotope Atom Count:
0
Molecular Weight:
244.29g/mol
Monoisotopic Mass:
244.11g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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