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143887-45-0 | 1,4-Naphthalenedione, 2-ethyl-3-(hydroxymethyl)-
CAS No: 143887-45-0 Catalog No: AG001IL0 MDL No:
Product Description
Catalog Number:
AG001IL0
Chemical Name:
1,4-Naphthalenedione, 2-ethyl-3-(hydroxymethyl)-
CAS Number:
143887-45-0
Molecular Formula:
C13H12O3
Molecular Weight:
216.2326
IUPAC Name:
2-ethyl-3-(hydroxymethyl)naphthalene-1,4-dione
InChI:
InChI=1S/C13H12O3/c1-2-8-11(7-14)13(16)10-6-4-3-5-9(10)12(8)15/h3-6,14H,2,7H2,1H3
InChI Key:
GWVGZQOCFVACEA-UHFFFAOYSA-N
SMILES:
OCC1=C(CC)C(=O)c2c(C1=O)cccc2
Properties
Complexity:
354
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:
1
Isotope Atom Count:
0
Molecular Weight:
216.236g/mol
Monoisotopic Mass:
216.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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