56611548 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 8 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 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 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 21 21 21 5 6 12 51 22 54 22 6 7 23 9 24 8 25 26 10 27 28 11 29 15 30 31 12 32 13 33 14 34 35 16 36 37 20 40 41 17 38 39 18 42 43 19 44 45 21 46 47 48 49 50 22 52 53 1 1 1 1 1 1 2 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 1 1 1 1 1 5 1 7 6 23 2 1 6 1 9 5 24 2 1 12 2 11 13 33 3 1 9 6 29 11 12 32 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 13.4292 10.3312 2.5369 3.403 13.9292 12.9292 14.7953 15.6613 12.0632 16.5273 11.1972 10.3312 9.4651 8.5991 17.3933 7.7331 6.8671 6.001 5.135 18.2594 4.269 3.403 14.3676 12.4908 15.1938 14.3967 15.2628 16.0598 12.0632 16.9258 16.1288 11.1972 10.8681 9.0666 9.8637 8.9976 8.2006 7.3346 8.1316 16.9948 17.7919 7.2656 6.4685 5.6025 6.3996 5.5335 4.7365 18.5694 18.7963 17.9494 9.7942 3.8705 4.6675 2 -1.338 1.028 -0.472 1.028 -0.472 -0.472 0.028 -0.472 0.028 0.028 -0.472 0.028 -0.472 0.028 -0.472 -0.472 0.028 -0.472 0.028 0.028 -0.472 0.028 -0.9104 -0.9104 0.503 0.503 -0.9469 -0.9469 0.648 0.503 0.503 -1.092 0.338 -0.9469 -0.9469 0.503 0.503 -0.9469 -0.9469 -0.9469 -0.9469 0.503 0.503 -0.9469 -0.9469 0.503 0.503 -0.5089 0.338 0.5649 1.338 -0.9469 -0.9469 -0.162 6 5 1 3 5 6 9 12 7 9 11 2 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 327 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800141200210002500004C00008300388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 9-hydroxy-11-[(2S,3S)-3-pentyl-2-oxiranyl]-10-undecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 9-hydroxy-11-[(2<I>S</I>,3<I>S</I>)-3-pentyloxiran-2-yl]undec-10-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 9-oxidanyl-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 11-[(2S,3S)-3-amyloxiran-2-yl]-9-hydroxy-undec-10-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/t15?,16-,17-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WCCLYKMJXGYGEN-BSOSBYQFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.23005950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1C(O1)C=CC(CCCCCCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@H]1[C@@H](O1)C=CC(CCCCCCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.23005950 22 3 2 1 1 0 1 0 1 -1