{"pubchem_id": 161528, "iupac_name": "ethyl oct-3-enoate", "common_name": "Ethyl 3-octenoate", "smile": "CCCCC=CCC(=O)OCC", "molecular_weight": 170.252, "hbd_count": 0, "hba_count": 2, "num_rotatablebonds": 7, "complexity": 139.0, "topological_polor_surfacearea": 26.3, "monoisotopic_mass": 170.131, "exact_mass": 170.131, "xlogp": "3.0", "charge": 0, "heavy_atom_count": 12, "atom_stereo_count": 0, "defined_atom_stereocenter_count": 0, "undefined_atom_stereocenter_count": 0, "bond_stereo_count": 1, "defined_bond_stereocenter_count": 0, "undefined_bond_stereocenter_count": 1, "isotope_atom_count": 0, "covalently_bonded_unit_count": 1, "cas_id": "1117-65-3@69668-87-7", "fema_number": "4361", "fema_flavor_profile": "Fruit", "odor": null, "taste": null, "functional_groups": "carboxylic acid derivative@carboxylic acid ester@alkene", "inchi": "InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3", "volume3d": "149.5", "fooddb_flavor_profile": null, "super_sweet": null, "bitter": 0, "supersweetdb_id": null, "bitterdb_id": null, "fooddb_id": null, "flavornet_id": 0, "fenoroli_and_os": 1, "natural": 0, "unknown_natural": 0, "synthetic": 0, "flavor_profile": null}