1.0 2020-04-02 17:44:30 UTC 2020-04-02 17:44:31 UTC FDB097277 Falcarinol C54H96O6 841.356 840.720690811 (3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol falcarinol [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h16,19,24-25,27-28,31-32,51H,4-15,17-18,20-23,26,29-30,33-50H2,1-3H3/b19-16-,25-24-,28-27-,32-31-/t51-/m0/s1 VYBIOIYDPQZXCL-CTMUKDPYSA-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 Hydrocarbon derivatives Secondary alcohols Alcohol Aliphatic acyclic compound Hydrocarbon derivative Long chain fatty alcohol Organic oxygen compound Organooxygen compound Secondary alcohol Polyynes long-chain fatty alcohol logp 5.78 ALOGPS logs -4.89 ALOGPS solubility 3.18e-03 g/l ALOGPS logp 5.45 ChemAxon pka_strongest_acidic 13.29 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac (3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol ChemAxon average_mass 841.356 ChemAxon mono_mass 840.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C54H96O6 ChemAxon inchi InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h16,19,24-25,27-28,31-32,51H,4-15,17-18,20-23,26,29-30,33-50H2,1-3H3/b19-16-,25-24-,28-27-,32-31-/t51-/m0/s1 ChemAxon inchikey VYBIOIYDPQZXCL-CTMUKDPYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 81.26 ChemAxon polarizability 31.55 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1231900 Specdb::MsMs 1231901 Specdb::MsMs 1231902 Specdb::MsMs 1347427 Specdb::MsMs 1347428 Specdb::MsMs 1347429 Caraway Type 1 specific Carum carvi 48032 Carrot Type 1 specific Daucus carota ssp. sativus 79200 Celeriac Type 1 specific Apium graveolens var. rapaceum 278110 Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Chervil Type 1 specific Anthriscus cerefolium 40888 Dill Type 1 specific Anethum graveolens 40922 Fennel Type 1 specific Foeniculum vulgare 48038 Milk (Cow) Type 2 specific 31.72375 117.0 0.21 uM Parsley Type 1 specific Petroselinum crispum 4043 Parsnip Type 1 specific Pastinaca sativa 4041