2.0 2015-09-08 17:48:56 -0600 2015-09-08 17:48:56 -0600 ECMDB24070 M2MDB006187 Alpha-CEHC a-CEHC α-CEHC C16H22O4 278.3435 278.151809192 3-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid α-cehc CC1=C(C)C2=C(CCC(C)(CCC(O)=O)O2)C(C)=C1O InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) AXODOWFEFKOVSH-UHFFFAOYSA-N logp 2.90 ALOGPS logs -3.13 ALOGPS solubility 2.06e-01 g/l ALOGPS logp 3.88 ChemAxon pka_strongest_acidic 4.4 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 3-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid ChemAxon average_mass 278.3435 ChemAxon mono_mass 278.151809192 ChemAxon smiles CC1=C(C)C2=C(CCC(C)(CCC(O)=O)O2)C(C)=C1O ChemAxon formula C16H22O4 ChemAxon inchi InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18) ChemAxon inchikey AXODOWFEFKOVSH-UHFFFAOYSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 77.38 ChemAxon polarizability 30.5 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17642 Specdb::CMs 38105 Specdb::CMs 135251 Specdb::CMs 142985 Specdb::NmrOneD 272938 Specdb::NmrOneD 272939 Specdb::NmrOneD 272940 Specdb::NmrOneD 272941 Specdb::NmrOneD 272942 Specdb::NmrOneD 272943 Specdb::NmrOneD 272944 Specdb::NmrOneD 272945 Specdb::NmrOneD 272946 Specdb::NmrOneD 272947 Specdb::NmrOneD 272948 Specdb::NmrOneD 272949 Specdb::NmrOneD 272950 Specdb::NmrOneD 272951 Specdb::NmrOneD 272952 Specdb::NmrOneD 272953 Specdb::NmrOneD 272954 Specdb::NmrOneD 272955 Specdb::NmrOneD 272956 Specdb::NmrOneD 272957 Specdb::MsMs 23168 Specdb::MsMs 23169 Specdb::MsMs 23170 Specdb::MsMs 29966 Specdb::MsMs 29967 Specdb::MsMs 29968 Specdb::MsMs 439960 Specdb::MsMs 450245 Specdb::MsMs 2415559 Specdb::MsMs 2415560 Specdb::MsMs 2415561 Specdb::MsMs 2547572 Specdb::MsMs 2547573 Specdb::MsMs 2547574