Secondary metabolite: 2-(3-Carboxy-2-hydroxypropyl)-3-methyl-2-cyclopentenone Summary Molecular formula: C10H14O4
SMILES: OC(=O)CC(CC1=C(C)CCC1=O)O InChI: InChI=1S/C10H14O4/c1-6-2-3-9(12)8(6)4-7(11)5-10(13)14/h7,11H,2-5H2,1H3,(H,13,14) InChIKey: KHOGFVBKFSKLTN-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic acids and derivatives Class: Hydroxy acids and derivatives
Sub class: Beta hydroxy acids and derivatives
Synonymous chemical names: 2-(3-carboxy-2-hydroxypropyl)-3-methyl-2-cyclopentenone
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 198.22 Log P RDKit 0.89 Topological polar surface area (Å2 ) RDKit 74.6 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 10 Number of heavy atoms RDKit 14 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.1 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 4 Number of sp3 hybridized carbon atoms RDKit 6 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.6 Shape complexity RDKit 0.6 Number of rotatable bonds SwissADME 4 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 1 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
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