1.0 2020-04-02 17:44:25 UTC 2020-04-02 17:44:26 UTC FDB097276 Falcarindiol 8-methyl ether C54H96O6 841.356 840.720690811 (3R,9Z)-8-methoxyheptadeca-1,9-dien-4,6-diyn-3-ol (3R,9Z)-8-methoxyheptadeca-1,9-dien-4,6-diyn-3-ol [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC InChI=1S/C54H96O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-26-24-22-20-17-14-11-8-5-2/h16,19,23,25,29-30,35,38,51H,4-15,17-18,20-22,24,26-28,31-34,36-37,39-50H2,1-3H3/b19-16-,25-23-,30-29-,38-35-/t51-/m0/s1 PRJVEYMTIMLMKT-ONASJJGOSA-N belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Long-chain fatty alcohols Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Aliphatic acyclic compounds Dialkyl ethers Hydrocarbon derivatives Secondary alcohols Alcohol Aliphatic acyclic compound Dialkyl ether Ether Hydrocarbon derivative Long chain fatty alcohol Organic oxygen compound Organooxygen compound Secondary alcohol logp 5.08 ALOGPS logs -4.87 ALOGPS solubility 3.73e-03 g/l ALOGPS logp 5.02 ChemAxon pka_strongest_acidic 13.2 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (3R,9Z)-8-methoxyheptadeca-1,9-dien-4,6-diyn-3-ol ChemAxon average_mass 841.356 ChemAxon mono_mass 840.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCC ChemAxon formula C54H96O6 ChemAxon inchi InChI=1S/C54H96O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-26-24-22-20-17-14-11-8-5-2/h16,19,23,25,29-30,35,38,51H,4-15,17-18,20-22,24,26-28,31-34,36-37,39-50H2,1-3H3/b19-16-,25-23-,30-29-,38-35-/t51-/m0/s1 ChemAxon inchikey PRJVEYMTIMLMKT-ONASJJGOSA-N ChemAxon polar_surface_area 29.46 ChemAxon refractivity 87.38 ChemAxon polarizability 34.73 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1290964 Specdb::MsMs 1290965 Specdb::MsMs 1290966 Specdb::MsMs 1405666 Specdb::MsMs 1405667 Specdb::MsMs 1405668 Celeriac Type 1 specific Apium graveolens var. rapaceum 278110 Milk (Cow) Type 2 specific 31.72375 117.0 0.21 uM