11954063 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 8 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 1 1 2 2 3 3 4 4 5 6 6 6 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 21 21 21 22 22 22 6 7 10 40 12 45 23 57 23 7 8 24 9 25 10 26 27 11 28 29 12 30 14 31 32 13 33 15 34 35 17 36 37 16 38 39 18 41 42 20 43 44 19 46 47 21 48 49 50 51 52 22 53 54 23 55 56 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 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 7 8 24 3 1 7 1 6 9 25 3 1 10 2 8 12 30 3 1 12 3 10 13 33 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 13.4292 11.1972 10.3312 2.5369 3.403 12.9292 13.9292 12.0632 14.7953 11.1972 15.6613 10.3312 9.4651 16.5273 8.5991 7.7331 17.3933 6.8671 6.001 18.2594 5.135 4.269 3.403 12.4908 14.3676 12.4617 11.6647 15.1938 14.3967 10.6603 15.2628 16.0598 10.8681 9.0666 9.8637 16.9258 16.1288 8.9976 8.2006 10.6603 7.3346 8.1316 16.9948 17.7919 9.7942 7.2656 6.4685 5.6025 6.3996 18.5694 18.7963 17.9494 5.5335 4.7365 3.8705 4.6675 2 -1.116 -1.25 1.25 -0.25 1.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 0.25 -0.25 0.25 -0.6884 -0.6884 0.7249 0.7249 0.7249 0.7249 -0.56 -0.7249 -0.7249 0.56 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -1.56 -0.7249 -0.7249 -0.7249 -0.7249 1.56 0.7249 0.7249 -0.7249 -0.7249 -0.2869 0.56 0.7869 0.7249 0.7249 -0.7249 -0.7249 0.06 3 3 3 3 6 7 10 12 8 9 2 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 321 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600080000900800000000000000000001000000011012000000024000050000010001C8E8A48000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 9,10-dihydroxy-11-(3-pentyloxiran-2-yl)undecanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 9,10-dihydroxy-11-(3-pentyl-2-oxiranyl)undecanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 9,10-dihydroxy-11-(3-pentyloxiran-2-yl)undecanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 9,10-dihydroxy-11-(3-pentyloxiran-2-yl)undecanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 9,10-bis(oxidanyl)-11-(3-pentyloxiran-2-yl)undecanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 11-(3-amyloxiran-2-yl)-9,10-dihydroxy-undecanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H34O5/c1-2-3-7-11-16-17(23-16)13-15(20)14(19)10-8-5-4-6-9-12-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZOMBDDWLMOSVKT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.24062418 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H34O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1C(O1)CC(C(CCCCCCCC(=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1C(O1)CC(C(CCCCCCCC(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 90.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.24062418 23 4 0 4 0 0 0 0 1 -1