18521013 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 8 8 8 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 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 15 16 16 17 17 17 18 19 13 14 20 44 20 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 33 34 35 12 36 13 37 38 39 15 16 18 40 19 41 18 19 20 42 43 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 1 1 2 1 1 1 2 1 2 1 1 1 1 11 9 36 12 37 13 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 6.3301 7.1962 5.4641 2.866 3.732 2.866 3.732 2 4.5981 2 4.5981 5.4641 5.4641 6.3301 7.1962 5.4641 6.3301 7.1962 5.4641 6.3301 2.654 2.2554 3.9441 4.3426 3.0781 3.4766 3.52 3.1215 1.788 1.3894 4.8101 5.2087 1.38 2 2.62 4.0611 6.001 5.252 4.8535 7.7331 4.9272 7.7331 4.9272 7.1962 1.19 5.69 5.69 -3.81 -3.31 -4.81 -2.31 -5.31 -1.81 -6.31 -0.81 -0.31 0.69 2.19 2.69 2.69 4.19 3.69 3.69 5.19 -3.2274 -3.9177 -3.8926 -3.2023 -5.3926 -4.7023 -1.7274 -2.4177 -4.7274 -5.4177 -2.3926 -1.7023 -6.31 -6.93 -6.31 -0.5 -0.62 1.2726 0.5823 2.38 2.38 4 4 6.31 8 8 8 8 8 8 14 14 15 16 17 17 15 16 18 19 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 278 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000208002420000888010608C80C263284351A827920A4C01108B98788ECACCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-dec-2-enoxy]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-dec-2-enoxy]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(<I>E</I>)-dec-2-enoxy]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-dec-2-enoxy]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-dec-2-enoxy]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-dec-2-enoxy]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H24O3/c1-2-3-4-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19/h8-13H,2-7,14H2,1H3,(H,18,19)/b9-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YIDYKSQUTYFULR-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.17254462 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H24O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC=CCOC1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC/C=C/COC1=CC=C(C=C1)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 2021.10.14 276.17254462 20 0 0 0 1 1 0 0 1 -1