1.0 2020-04-02 17:48:50 UTC 2025-11-19 03:07:50 UTC FDB097323 Ocimene-beta C41H45O23 905.787 905.234614129 (3E)-3,7-dimethylocta-1,3,7-triene ocimene C[C@@H]1O[C@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O[C@H]4O[C@H](O)[C@H](O)[C@H](O)[C@H]4O)[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=CC1=CC=C(O)C=C1 InChI=1S/C41H44O23/c1-14-36(63-26(46)7-4-15-2-5-17(42)6-3-15)31(51)35(55)39(58-14)57-13-25-28(48)29(49)33(53)40(62-25)61-24-12-19-22(59-37(24)16-8-20(44)27(47)21(45)9-16)10-18(43)11-23(19)60-41-34(54)30(50)32(52)38(56)64-41/h2-12,14,25,28-36,38-41,48-56H,13H2,1H3,(H4-,42,43,44,45,46,47)/p+1/t14-,25+,28+,29+,30-,31-,32+,33+,34+,35+,36-,38-,39-,40+,41-/m0/s1 KDJOUYPDRNJKNA-GIECZLCYSA-O belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Acyclic monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic acyclic compounds Alkatrienes Branched unsaturated hydrocarbons Unsaturated aliphatic hydrocarbons Acyclic monoterpenoid Acyclic olefin Aliphatic acyclic compound Alkatriene Branched unsaturated hydrocarbon Hydrocarbon Olefin Unsaturated aliphatic hydrocarbon Unsaturated hydrocarbon Acyclic monoterpenoids logp 4.25 ALOGPS logs -3.25 ALOGPS solubility 7.71e-02 g/l ALOGPS logp 3.54 ChemAxon iupac (3E)-3,7-dimethylocta-1,3,7-triene ChemAxon average_mass 905.787 ChemAxon mono_mass 905.234614129 ChemAxon smiles C[C@@H]1O[C@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O[C@H]4O[C@H](O)[C@H](O)[C@H](O)[C@H]4O)[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=CC1=CC=C(O)C=C1 ChemAxon formula C41H45O23 ChemAxon inchi InChI=1S/C41H44O23/c1-14-36(63-26(46)7-4-15-2-5-17(42)6-3-15)31(51)35(55)39(58-14)57-13-25-28(48)29(49)33(53)40(62-25)61-24-12-19-22(59-37(24)16-8-20(44)27(47)21(45)9-16)10-18(43)11-23(19)60-41-34(54)30(50)32(52)38(56)64-41/h2-12,14,25,28-36,38-41,48-56H,13H2,1H3,(H4-,42,43,44,45,46,47)/p+1/t14-,25+,28+,29+,30-,31-,32+,33+,34+,35+,36-,38-,39-,40+,41-/m0/s1 ChemAxon inchikey KDJOUYPDRNJKNA-GIECZLCYSA-O ChemAxon polar_surface_area 0 ChemAxon refractivity 48.38 ChemAxon polarizability 17.71 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5884 Specdb::MsMs 240991 Specdb::MsMs 240992 Specdb::MsMs 240993 Specdb::MsMs 243046 Specdb::MsMs 243047 Specdb::MsMs 243048 Apple Type 1 specific Malus pumila 283210 Mandarin orange (Clementine, Tangerine) Type 1 specific Citrus reticulata 85571 Milk (Cow) Type 2 specific 38.19 103.0 0.76 uM Sweet basil Type 1 specific Ocimum basilicum 39350