Cas no 39461-20-6 (Nigellone)

Nigellone structure
Nigellone structure
Product Name:Nigellone
CAS No:39461-20-6
MF:C20H24O4
MW:328.402166366577
CID:309525
PubChem ID:398941
Update Time:2025-04-19

Nigellone Chemical and Physical Properties

Names and Identifiers

    • Nigellone
    • Q15633913
    • Dithymoquinone
    • NSC709309
    • DTXSID701045771
    • NSC-709309
    • 39461-20-6
    • Inchi： 1S/C20H24O4/c1-9(2)11-7-13(21)19(5)17(15(11)23)20(6)14(22)8-12(10(3)4)16(24)18(19)20/h7-10,17-18H,1-6H3
    • InChI Key： FPRGRROJPRIHJP-UHFFFAOYSA-N
    • SMILES： O=C1C=C(C(C)C)C(C2C3(C(C=C(C(C)C)C(C3C21C)=O)=O)C)=O

Computed Properties

  • Exact Mass: 328.16745924g/mol
  • Monoisotopic Mass: 328.16745924g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 24
  • Rotatable Bond Count: 2
  • Complexity: 684
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.1
  • Topological Polar Surface Area: 68.3?2

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