1104 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 8 8 7 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 2 2 3 3 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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 17 57 21 58 18 55 56 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 20 44 45 19 46 18 19 47 21 48 49 50 51 52 53 54 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 1 1 1 1 1 1 1 1 1 1 1 1 17 1 18 19 47 3 1 18 3 17 21 48 3 1 16 14 46 19 17 49 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 14.9904 16.7224 16.7224 8.0622 7.1962 8.9282 6.3301 9.7942 5.4641 10.6603 4.5981 11.5263 3.732 12.3923 2.866 13.2583 14.9904 15.8564 14.1244 2 15.8564 7.6636 8.4607 7.5947 6.7976 9.3267 8.5297 5.9316 6.7287 9.3957 10.1928 5.8626 5.0656 11.0588 10.2617 4.1996 4.9966 11.1278 11.9248 4.1306 3.3335 12.7908 11.9938 2.4675 3.2646 13.2583 15.5273 16.3933 14.1244 2.31 1.4631 1.69 15.6444 15.2458 17.2594 16.7224 14.4534 16.7224 -1.655 1.345 -0.655 -0.655 -0.155 -0.155 -0.655 -0.655 -0.155 -0.155 -0.655 -0.655 -0.155 -0.155 -0.655 -0.655 -0.655 -0.155 -0.155 -0.155 0.845 -1.13 -1.13 0.3199 0.3199 0.3199 0.3199 -1.13 -1.13 -1.13 -1.13 0.3199 0.3199 0.3199 0.3199 -1.13 -1.13 -1.13 -1.13 0.3199 0.3199 0.3199 0.3199 -1.13 -1.13 -1.275 -0.965 0.155 0.465 0.3819 0.155 -0.6919 1.4276 0.7373 -0.345 -1.275 -1.965 1.965 1 3 3 16 17 18 19 1 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 231 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3000000000000000000000000000000000000000000000000000000000000000001E0010080000083CE180060200004002008000204200000000002000000808800000080214020001000050000590000810030080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminooctadec-4-ene-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-octadecene-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminooctadec-4-ene-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminooctadec-4-ene-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyloctadec-4-ene-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminooctadec-4-ene-1,3-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WWUZIQQURGPMPG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.282429423 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H37NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCC=CC(C(CO)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCC=CC(C(CO)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.282429423 21 2 0 2 1 0 1 0 1 -1