10599 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 8 8 8 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 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 21 10 39 10 19 21 5 6 7 22 8 9 10 12 23 24 11 13 25 26 27 28 29 30 14 31 32 33 34 16 35 15 17 16 18 36 20 37 19 38 20 40 41 42 43 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 4 5 6 7 22 3 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 2.5369 3.403 10.3972 5.135 4.269 5.135 6.001 3.769 4.769 3.403 6.8671 6.001 6.001 7.7331 7.7331 6.8671 8.627 8.627 9.5331 9.5331 11.2651 5.672 4.5244 4.923 3.232 3.459 4.3059 5.3059 5.079 4.232 6.8671 5.691 6.538 6.311 5.4641 6.8671 8.6199 8.6199 2 10.0688 10.9572 11.8033 11.5731 0.2327 1.7327 1.7568 -0.2673 0.2327 -1.2673 0.2327 -0.6334 1.0987 0.7327 -0.2673 -1.7673 1.2327 0.2327 1.2327 1.7327 -0.302 1.7673 1.2535 0.2119 1.2602 -0.5773 -1.1597 -1.8499 -0.3234 -1.1703 -0.9434 0.7887 1.6356 1.4087 -0.8873 -2.3043 -2.0773 -1.2304 1.5427 2.3527 -0.922 2.3873 0.5427 -0.1002 0.722 0.9522 1.7983 3 8 8 8 8 8 8 8 8 8 8 8 4 7 7 11 13 14 14 15 15 17 18 19 6 11 13 14 16 15 17 16 18 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 364 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000306000000000000000C15000001A00000800000F04809802320EC0000600880220D208000208002020000888010608880C263284311A80702024C01108A80788C8F08FE000030000100000C000060000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6-methoxy-2-naphthyl)-2,2-dimethyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6-methoxy-2-naphthalenyl)-2,2-dimethylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6-methoxy-2-naphthyl)-2,2-dimethyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KHLJKRBMZVNZOC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.15689456 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H22O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.15689456 21 1 0 1 0 0 0 0 1 -1