1.0 2010-04-08 22:13:55 UTC 2018-05-29 01:38:34 UTC FDB018765 Randilongin Isolated from Cinnamomum cassia (Chinese cinnamon) Randilongin C41H72O3 613.0086 612.54814617 dotriacontyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate dotriacontyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 92533-57-8 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3/b37-34+ ZREKAWAROKJCRC-NFSLGCCLSA-N belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Coumaric acid esters Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Carbonyl compounds Cinnamic acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Fatty alcohol esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Styrenes 1-hydroxy-2-unsubstituted benzenoid Alpha,beta-unsaturated carboxylic ester Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Coumaric acid ester Coumaric acid or derivatives Enoate ester Fatty acid ester Fatty acyl Fatty alcohol ester Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Styrene logp 11.11 ALOGPS logs -7.80 ALOGPS solubility 9.76e-06 g/l ALOGPS melting_point Mp 82° logp 15.98 ChemAxon pka_strongest_acidic 9.4 ChemAxon pka_strongest_basic -6 ChemAxon iupac dotriacontyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate ChemAxon average_mass 613.0086 ChemAxon mono_mass 612.54814617 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C1=CC=C(O)C=C1 ChemAxon formula C41H72O3 ChemAxon inchi InChI=1S/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3/b37-34+ ChemAxon inchikey ZREKAWAROKJCRC-NFSLGCCLSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 192.51 ChemAxon polarizability 84.92 ChemAxon rotatable_bond_count 34 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 78096 Specdb::MsMs 78097 Specdb::MsMs 78098 Specdb::MsMs 138354 Specdb::MsMs 138355 Specdb::MsMs 138356 Specdb::MsMs 2314895 Specdb::MsMs 2314896 Specdb::MsMs 2314897 Specdb::MsMs 2620022 Specdb::MsMs 2620023 Specdb::MsMs 2620024 Specdb::CMs 19984 Specdb::CMs 46324 Specdb::CMs 529457 Specdb::CMs 792581 HMDB39232 #<Reference:0x000055ce3219fef0>