1.0 2010-04-08 22:15:26 UTC 2018-05-29 01:49:21 UTC FDB021040 Methyl cis-p-coumarate 3-(3,7-dimethyl-2,6-octadienyl) Constituent of Boronia megastigma (brown boronia) Methyl (Z)-3-(4-hydroxyphenyl)-2-propenoic acid O-(3,7-dimethyl-2,6-octadienyl) Methyl cis-p-coumarate 3-(3,7-dimethyl-2,6-octadienyl) Methyl cis-p-coumaroate 3-(3,7-dimethyl-2,6-octadienyl) Methyl cis-p-coumaroate 3-O-(3,7-dimethyl-2,6-octadienyl) C20H26O3 314.4186 314.188194698 methyl (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate methyl (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate COC(=O)\C=C\C1=CC=C(OC\C=C(/C)CCC=C(C)C)C=C1 InChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+ KSSYIBXTLHIBBX-OZZAOFPBSA-N belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Cinnamic acid esters Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Aromatic homomonocyclic compounds Alkyl aryl ethers Aromatic monoterpenoids Carbonyl compounds Enoate esters Fatty acid esters Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Monocyclic monoterpenoids Organic oxides Phenol ethers Phenoxy compounds Styrenes Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Aromatic homomonocyclic compound Aromatic monoterpenoid Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Enoate ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Monocyclic benzene moiety Monocyclic monoterpenoid Monoterpenoid Organic oxide Organic oxygen compound Organooxygen compound Phenol ether Phenoxy compound Styrene logp 6.19 ALOGPS logs -5.24 ALOGPS solubility 1.80e-03 g/l ALOGPS logp 5.38 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac methyl (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate ChemAxon average_mass 314.4186 ChemAxon mono_mass 314.188194698 ChemAxon smiles COC(=O)\C=C\C1=CC=C(OC\C=C(/C)CCC=C(C)C)C=C1 ChemAxon formula C20H26O3 ChemAxon inchi InChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+ ChemAxon inchikey KSSYIBXTLHIBBX-OZZAOFPBSA-N ChemAxon polar_surface_area 35.53 ChemAxon refractivity 97.21 ChemAxon polarizability 37.77 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 297154 Specdb::MsMs 297155 Specdb::MsMs 297156 Specdb::MsMs 338599 Specdb::MsMs 338600 Specdb::MsMs 338601 Specdb::MsMs 2379621 Specdb::MsMs 2379622 Specdb::MsMs 2379623 Specdb::MsMs 2558694 Specdb::MsMs 2558695 Specdb::MsMs 2558696 Specdb::CMs 14128 Specdb::CMs 131629 Specdb::CMs 139363 HMDB41152 #<Reference:0x000055ce32030420>