5281128 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 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 21 53 21 5 6 22 7 23 8 24 25 10 26 27 9 28 29 11 30 31 12 32 18 33 34 13 35 14 36 37 15 38 39 16 40 41 17 42 43 19 44 45 46 47 48 20 49 50 21 51 52 1 1 1 1 2 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 1 1 1 1 1 1 1 4 1 6 5 22 2 1 5 1 4 7 23 1 1 10 7 32 12 13 35 1 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 9.4282 2.866 2 9.9282 8.9282 10.7942 8.0622 11.6603 12.5263 7.1962 13.3923 6.3301 6.3301 5.4641 5.4641 4.5981 4.5981 14.2583 3.732 3.732 2.866 10.3666 8.4898 11.1928 10.3957 8.4607 7.6636 11.2617 12.0588 12.9248 12.1278 7.1962 12.9938 13.7908 5.7932 6.9407 6.5422 4.8535 5.252 6.0747 5.6762 3.9875 4.386 5.2087 4.8101 14.5683 14.7953 13.9483 3.1215 3.52 4.3426 3.9441 2.3291 -4.338 4.028 2.528 -3.472 -3.472 -2.972 -2.972 -3.472 -2.972 -3.472 -3.472 -2.972 -1.972 -1.472 -0.472 0.028 1.028 -2.972 1.528 2.528 3.028 -3.9104 -3.9104 -2.497 -2.497 -2.497 -2.497 -3.9469 -3.9469 -2.497 -2.497 -4.092 -3.9469 -3.9469 -3.282 -2.0796 -1.3894 -1.3643 -2.0546 -0.5796 0.1106 0.1357 -0.5546 0.9204 1.6106 -3.5089 -2.662 -2.435 1.6357 0.9454 2.4204 3.1106 4.338 6 6 4 5 6 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 299 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800001200010002400004C00008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-11-[(2R,3S)-3-pentyl-2-oxiranyl]-9-undecenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-11-[(2<I>R</I>,3<I>S</I>)-3-pentyloxiran-2-yl]undec-9-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-11-[(2R,3S)-3-amyloxiran-2-yl]undec-9-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CCPPLLJZDQAOHD-BEBBCNLGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.23514488 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H32O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1C(O1)CC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.23514488 21 2 2 0 1 1 0 0 1 -1