1.0 2020-04-02 17:46:37 UTC 2025-11-19 03:07:48 UTC FDB097300 Isoestragole C56H100O6 869.41 868.75199094 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene anethole [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,30,32,37,40,53H,4-15,17-18,20-23,25,27-29,31,33-36,38-39,41-52H2,1-3H3/b19-16-,26-24-,32-30-,40-37-/t53-/m0/s1 VSGSABBJUHCJEP-IAQABCMLSA-N belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Anisoles Organic compounds Benzenoids Phenol ethers Anisoles Aromatic homomonocyclic compounds Alkyl aryl ethers Hydrocarbon derivatives Methoxybenzenes Phenoxy compounds Styrenes Alkyl aryl ether Anisole Aromatic homomonocyclic compound Ether Hydrocarbon derivative Methoxybenzene Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Phenoxy compound Styrene Monolignols anethole logp 3.40 ALOGPS logs -2.92 ALOGPS solubility 1.77e-01 g/l ALOGPS logp 2.94 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene ChemAxon average_mass 869.41 ChemAxon mono_mass 868.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC ChemAxon formula C56H100O6 ChemAxon inchi InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,30,32,37,40,53H,4-15,17-18,20-23,25,27-29,31,33-36,38-39,41-52H2,1-3H3/b19-16-,26-24-,32-30-,40-37-/t53-/m0/s1 ChemAxon inchikey VSGSABBJUHCJEP-IAQABCMLSA-N ChemAxon polar_surface_area 9.23 ChemAxon refractivity 47.88 ChemAxon polarizability 17.46 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 3128 Specdb::NmrOneD 3869 Specdb::NmrOneD 4138 Specdb::NmrOneD 302285 Specdb::NmrOneD 302286 Specdb::NmrOneD 302287 Specdb::NmrOneD 302288 Specdb::NmrOneD 302289 Specdb::NmrOneD 302290 Specdb::NmrOneD 302291 Specdb::NmrOneD 302292 Specdb::NmrOneD 302293 Specdb::NmrOneD 302294 Specdb::NmrOneD 302295 Specdb::NmrOneD 302296 Specdb::NmrOneD 302297 Specdb::NmrOneD 302298 Specdb::NmrOneD 302299 Specdb::NmrOneD 302300 Specdb::NmrOneD 302301 Specdb::NmrOneD 302302 Specdb::NmrOneD 302303 Specdb::NmrOneD 302304 Specdb::MsMs 98277 Specdb::MsMs 98278 Specdb::MsMs 98279 Specdb::MsMs 163167 Specdb::MsMs 163168 Specdb::MsMs 163169 Specdb::MsMs 1478017 Specdb::MsMs 1478018 Specdb::MsMs 1478019 Specdb::MsMs 1478020 Specdb::MsMs 1478021 Specdb::MsMs 1478022 Specdb::MsMs 1478023 Specdb::MsMs 1478024 Specdb::MsMs 1478025 Specdb::MsMs 1478026 Specdb::MsMs 1478027 Specdb::MsMs 1478028 Specdb::MsMs 1478029 Specdb::MsMs 1478030 Specdb::MsMs 1478031 Specdb::MsMs 1478032 Specdb::MsMs 1478033 Specdb::MsMs 1478034 Specdb::MsMs 1478035 Apple Type 1 specific Malus pumila 283210 Milk (Cow) Type 2 specific 25.91 109.0 0.23 uM