9839520 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 35 16 2 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 2.5369 3.403 12.1312 12.1312 11.2251 11.2251 10.3312 10.3312 9.4651 9.4651 8.5991 8.5991 7.7331 6.8671 7.7331 6.001 6.001 5.135 5.135 4.269 4.269 6.8671 3.403 12.3402 12.742 12.742 12.3402 10.8205 11.6187 11.6187 10.8205 9.4651 9.4651 8.0622 6.8671 7.1131 7.7331 8.3531 5.135 5.135 3.732 6.5571 7.404 7.1771 2 -0.7673 -2.2673 0.7119 1.7535 0.198 2.2673 0.7327 1.7327 0.2327 2.2327 0.7327 1.7327 0.2327 0.7327 -0.7673 0.2327 -0.7673 0.7327 -1.2673 -0.7673 0.2327 -1.2673 -1.2673 0.1282 0.8179 1.6474 2.3372 -0.2718 -0.281 2.7464 2.7371 -0.3873 2.8527 2.0427 1.3527 -0.7673 -1.3873 -0.7673 1.3527 -1.8873 0.5427 -1.8043 -1.5773 -0.7304 -1.0773 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-[(E)-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-[(E)-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>E</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-[(E)-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-[(E)-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-[(E)-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-SDNWHVSQSA-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