60210729 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 45 23 4 5 24 25 6 26 27 7 28 29 8 30 31 8 9 10 11 32 12 33 12 13 34 14 15 16 35 36 37 38 17 18 19 22 21 39 20 40 21 23 41 42 43 44 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 13 11 15 14 16 35 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 2.866 4.5981 8.9962 8.9962 8.0901 8.0901 7.1962 7.1962 6.3301 6.3301 5.4641 5.4641 4.5981 3.732 4.5981 3.732 2.866 4.5981 2.866 3.732 4.5981 2 3.732 9.2052 9.607 9.607 9.2052 7.6855 8.4837 8.4837 7.6855 6.3301 6.3301 4.9272 3.1951 3.9781 4.5981 5.2181 5.135 2.3291 5.135 1.69 1.4631 2.31 2.866 2.69 2.69 -1.8308 -0.7892 -2.3447 -0.2753 -1.81 -0.81 -2.31 -0.31 -1.81 -0.81 -2.31 -1.81 -3.31 -0.81 -0.31 -0.31 0.69 1.19 0.69 -0.81 2.19 -2.4145 -1.7247 -0.8953 -0.2055 -2.8144 -2.8237 0.2037 0.1944 -2.93 0.31 -0.5 -2.12 -3.31 -3.93 -3.31 -0.62 1 1 -0.2731 -1.12 -1.3469 3.31 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 10 11 16 16 17 18 19 20 8 9 10 11 12 12 17 18 19 21 20 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 453 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07830000000000000000000000000000000000000003060C0000000000000C14000001A00000800000C00809800320880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-4-[(Z)-2-tetralin-6-ylprop-1-enyl]benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-4-[(Z)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-4-[(<I>Z</I>)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-4-[(Z)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-4-[(Z)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-4-[(Z)-2-tetralin-6-ylprop-1-enyl]benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H22O2/c1-14(11-17-9-10-20(21(22)23)12-15(17)2)18-8-7-16-5-3-4-6-19(16)13-18/h7-13H,3-6H2,1-2H3,(H,22,23)/b14-11- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HECUDDQWGDNZNF-KAMYIIQDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.161979940 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H22O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)C(=O)O)C=C(C)C2=CC3=C(CCCC3)C=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)C(=O)O)/C=C(/C)\C2=CC3=C(CCCC3)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.161979940 23 0 0 0 1 1 0 0 1 -1