9875131 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 20 20 21 21 22 22 23 23 23 24 24 25 25 15 47 19 49 19 5 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 13 38 39 12 14 15 19 17 40 16 41 18 18 42 20 43 44 21 45 46 22 48 23 50 24 51 52 25 53 54 55 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 13 10 40 17 20 43 1 1 21 20 48 22 23 50 1 1 1 5 255 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 13.7953 12.9292 11.1972 7.7331 8.5991 6.8671 9.4651 6.001 10.3312 5.135 11.1972 12.0632 4.269 11.1972 12.9292 12.0632 3.403 12.9292 12.0632 3.403 2.5369 2.5369 3.403 3.403 4.269 7.3346 8.1316 8.9976 8.2006 7.2656 6.4685 9.0666 9.8637 5.6025 6.3996 10.7297 9.9326 5.5335 4.7365 4.269 10.6603 12.0632 2.866 13.4662 4.0135 3.615 14.3322 2 12.9292 2 3.615 4.0135 2.866 4.8059 4.269 -1.25 0.25 0.25 -1.75 -1.25 -1.25 -1.75 -1.75 -1.25 -1.25 -1.75 -1.25 -1.75 -2.75 -1.75 -3.25 -1.25 -2.75 -0.25 -0.25 0.25 1.25 1.75 2.75 3.25 -2.225 -2.225 -0.7751 -0.7751 -0.7751 -0.7751 -2.225 -2.225 -2.225 -2.225 -0.7751 -0.7751 -0.7751 -0.7751 -2.37 -3.06 -3.87 -1.56 -3.06 -0.3577 0.3326 -1.56 -0.06 0.87 1.56 1.1674 1.8577 3.06 2.94 3.87 8 8 8 8 8 8 11 11 12 14 15 16 12 14 15 16 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 425 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800300E80000200880220D208000200002420000888010608C808273682151280714025E01108990788C8F08E80000100001800000000020000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[(8<I>Z</I>,11<I>Z</I>)-pentadeca-8,11,14-trienyl]benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxidanyl-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4-,8-7- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QUVGEKPNSCFQIR-UTOQUPLUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.21949481 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H30O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CC/C=C\C/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.21949481 25 0 0 0 2 2 0 0 1 -1