1.0 2010-04-08 22:06:17 UTC 2025-11-18 22:56:46 UTC FDB004555 Octa-trans-3-cis-5-dien-2-one Octa-trans-3-cis-5-dien-2-one, also known as (e,z)-3,5-octadien-2-one, is a member of the class of compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Octa-trans-3-cis-5-dien-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Octa-trans-3-cis-5-dien-2-one can be found in tea, which makes octa-trans-3-cis-5-dien-2-one a potential biomarker for the consumption of this food product. C8H12O 124.183 124.088815006 (3E,5Z)-octa-3,5-dien-2-one (3E,5Z)-octa-3,5-dien-2-one [H]\C(CC)=C(/[H])\C(\[H])=C(/[H])C(C)=O InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4-,7-6+ LWRKMRFJEUFXIB-SCFJQAPRSA-N belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Enones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Acryloyl compounds Hydrocarbon derivatives Ketones Organic oxides Acryloyl-group Aliphatic acyclic compound Enone Hydrocarbon derivative Ketone Organic oxide logp 1.90 ALOGPS logs -2.21 ALOGPS solubility 7.69e-01 g/l ALOGPS logp 2.22 ChemAxon pka_strongest_acidic 19.73 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac (3E,5Z)-octa-3,5-dien-2-one ChemAxon average_mass 124.183 ChemAxon mono_mass 124.088815006 ChemAxon smiles [H]\C(CC)=C(/[H])\C(\[H])=C(/[H])C(C)=O ChemAxon formula C8H12O ChemAxon inchi InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4-,7-6+ ChemAxon inchikey LWRKMRFJEUFXIB-SCFJQAPRSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 41.44 ChemAxon polarizability 15.05 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 56736 Specdb::MsMs 56737 Specdb::MsMs 56738 Specdb::MsMs 112239 Specdb::MsMs 112240 Specdb::MsMs 112241 Specdb::MsMs 3600635 Specdb::MsMs 3600636 Specdb::MsMs 3600637 Specdb::MsMs 3600638 Specdb::MsMs 3600639 Specdb::MsMs 3600640 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442