54484354 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 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 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 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 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 22 22 22 22 23 23 23 24 24 25 25 25 26 26 26 6 56 21 24 21 5 6 27 28 7 29 30 12 31 13 32 33 9 11 34 35 10 36 37 14 40 41 15 38 39 17 42 43 16 44 45 18 46 47 19 48 49 20 50 51 18 52 53 21 54 55 57 58 59 23 24 60 61 25 62 63 64 65 26 66 67 68 69 70 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 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 6 1 12 4 31 2 1 17 12 52 18 14 53 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 7.1962 17.5885 16.7224 6.3301 5.4641 7.1962 4.5981 13.2583 12.3923 11.5263 14.1244 8.0622 3.732 10.6603 14.9904 2.866 8.9282 9.7942 15.8564 2 16.7224 19.3205 20.1865 18.4545 21.0526 21.9186 6.7287 5.9316 5.0656 5.8626 6.6592 4.9966 4.1996 13.6569 12.8598 11.9938 12.7908 13.7258 14.5229 11.9248 11.1278 8.4607 7.6636 3.3335 4.1306 10.2617 11.0588 15.3889 14.5919 3.2646 2.4675 8.9282 9.7942 15.4579 16.2549 6.6592 1.69 1.4631 2.31 18.922 19.719 20.5851 19.788 18.853 18.056 20.654 21.4511 22.2286 22.4555 21.6086 -1.095 -0.095 1.405 0.405 -0.095 -0.095 0.405 0.405 -0.095 0.405 -0.095 0.405 -0.095 -0.095 0.405 0.405 -0.095 0.405 -0.095 -0.095 0.405 -0.095 0.405 0.405 -0.095 0.405 0.8799 0.8799 -0.5699 -0.5699 -0.405 0.8799 0.8799 0.8799 0.8799 -0.5699 -0.5699 -0.5699 -0.5699 0.8799 0.8799 0.8799 0.8799 -0.5699 -0.5699 -0.5699 -0.5699 0.8799 0.8799 0.8799 0.8799 -0.715 1.025 -0.5699 -0.5699 -1.405 0.4419 -0.405 -0.6319 -0.5699 -0.5699 0.8799 0.8799 0.8799 0.8799 -0.5699 -0.5699 -0.1319 0.715 0.9419 6 1 6 17 1 18 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 325 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800101200010002400004C00008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 pentyl (12R)-12-hydroxyoctadec-9-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (12R)-12-hydroxy-9-octadecenoic acid pentyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 pentyl (12<I>R</I>)-12-hydroxyoctadec-9-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 pentyl (12R)-12-hydroxyoctadec-9-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 pentyl (12R)-12-oxidanyloctadec-9-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (12R)-12-hydroxyoctadec-9-enoic acid amyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H44O3/c1-3-5-7-14-18-22(24)19-15-12-10-8-9-11-13-16-20-23(25)26-21-17-6-4-2/h12,15,22,24H,3-11,13-14,16-21H2,1-2H3/t22-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XRGFSNOHBPFYAM-JOCHJYFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.32904526 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H44O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(CC=CCCCCCCCC(=O)OCCCCC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC[C@H](CC=CCCCCCCCC(=O)OCCCCC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.32904526 26 1 1 0 1 0 1 0 1 -1