54072737 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 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 23 23 23 24 24 24 4 5 22 62 22 5 6 25 7 26 8 27 28 9 29 16 30 31 10 32 11 33 34 13 41 42 13 14 35 36 39 40 15 37 38 17 43 44 22 47 48 18 45 46 19 49 50 20 51 52 21 53 54 23 55 56 24 57 58 59 60 61 1 1 1 1 2 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 4 1 5 6 25 3 1 5 1 4 7 26 3 1 7 5 29 9 10 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 55 56 57 58 59 60 61 62 7.3671 2.5369 3.403 6.8671 7.8671 6.001 8.7331 5.135 9.5991 10.4651 11.3312 13.0632 12.1972 13.9292 14.7953 4.269 15.6613 16.5273 17.3933 18.2594 19.1254 3.403 19.9914 20.8574 6.4287 8.3055 6.3996 5.6025 8.7331 4.7365 5.5335 9.5991 10.8637 10.0666 12.6647 13.4617 14.3278 13.5307 12.5957 11.7987 10.9326 11.7297 14.3967 15.1938 16.0598 15.2628 4.6675 3.8705 16.1288 16.9258 17.7919 16.9948 17.8608 18.6579 19.5239 18.7269 19.5929 20.3899 21.1674 21.3944 20.5474 2 -0.616 0.75 -0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.25 0.25 0.75 0.75 0.25 0.75 0.75 0.25 0.75 0.25 0.75 0.25 0.25 0.75 -0.1884 -0.1884 1.225 1.225 1.37 -0.2249 -0.2249 -0.37 1.225 1.225 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 0.2131 1.06 1.2869 0.44 3 3 1 4 5 7 6 7 9 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 338 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800041200210002500004C00008200388ECACC000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-pentadec-1-enyloxiran-2-yl)butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-pentadec-1-enyl-2-oxiranyl)butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-pentadec-1-enyloxiran-2-yl)butanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-pentadec-1-enyloxiran-2-yl)butanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-pentadec-1-enyloxiran-2-yl)butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-pentadec-1-enyloxiran-2-yl)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23/h14,16,19-20H,2-13,15,17-18H2,1H3,(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MHPNHXHQOGNEPU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.28209507 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H38O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC=CC1C(O1)CCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC=CC1C(O1)CCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.28209507 24 2 0 2 1 0 1 0 1 -1