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116425-05-9 | 1,4-Naphthalenedione, 2-(1-ethylpropyl)-
CAS No: 116425-05-9 Catalog No: AG000CHF MDL No:
Product Description
Catalog Number:
AG000CHF
Chemical Name:
1,4-Naphthalenedione, 2-(1-ethylpropyl)-
CAS Number:
116425-05-9
Molecular Formula:
C15H16O2
Molecular Weight:
228.2863
IUPAC Name:
2-pentan-3-ylnaphthalene-1,4-dione
InChI:
InChI=1S/C15H16O2/c1-3-10(4-2)13-9-14(16)11-7-5-6-8-12(11)15(13)17/h5-10H,3-4H2,1-2H3
InChI Key:
TUHBJOMRLZGYJP-UHFFFAOYSA-N
SMILES:
CCC(C1=CC(=O)c2c(C1=O)cccc2)CC
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.115g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.291g/mol
Monoisotopic Mass:
228.115g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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