Secondary metabolite: 2,5-Cuparadiene-1,4-dione Summary Molecular formula: C15H20O2
SMILES: O=C1C=C(C)C(=O)C=C1[C@@]1(C)CCCC1(C)C InChI: InChI=1S/C15H20O2/c1-10-8-13(17)11(9-12(10)16)15(4)7-5-6-14(15,2)3/h8-9H,5-7H2,1-4H3/t15-/m1/s1 InChIKey: AOCQROFLQIRDKW-OAHLLOKOSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: 2,5-cuparadiene-1,4-dione
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 232.32 Log P RDKit 3.23 Topological polar surface area (Å2 ) RDKit 34.14 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 17 Number of heteroatoms RDKit 2 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.07 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 9 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.6 Shape complexity RDKit 0.6 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 2 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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