56683284 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 8 8 8 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 2 2 3 4 4 4 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 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 4 5 23 59 23 5 6 24 7 25 8 26 27 11 28 29 9 30 31 10 32 33 12 34 35 36 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 47 48 18 49 50 19 51 20 52 21 53 54 22 55 56 23 57 58 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 2 1 1 1 1 1 1 1 1 1 1 1 1 4 1 5 6 24 3 1 5 1 4 7 25 3 1 18 17 51 19 20 52 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 54 55 56 57 58 59 15.4904 2.866 2 14.9904 15.9904 14.1244 16.8564 13.2583 12.3923 11.5263 17.7224 10.6603 9.7942 8.9282 8.0622 7.1962 6.3301 5.4641 4.5981 4.5981 3.732 3.732 2.866 14.552 16.4288 14.5229 13.7258 17.2549 16.4579 12.8598 13.6569 12.7908 11.9938 11.1278 11.9248 17.4124 18.2594 18.0324 11.0588 10.2617 9.3957 10.1928 9.3267 8.5297 7.6636 8.4607 7.5947 6.7976 5.9316 6.7287 5.4641 4.0611 4.8101 5.2087 3.52 3.1215 3.9441 4.3426 2.3291 0.729 -2.405 -0.905 1.595 1.595 2.095 2.095 1.595 2.095 1.595 1.595 2.095 1.595 2.095 1.595 2.095 1.595 2.095 1.595 0.595 0.095 -0.905 -1.405 1.1566 1.1566 2.57 2.57 2.57 2.57 1.12 1.12 2.57 2.57 1.12 1.12 1.0581 1.285 2.1319 2.57 2.57 1.12 1.12 2.57 2.57 1.12 1.12 2.57 2.57 1.12 1.12 2.715 1.905 0.0124 0.7027 0.6776 -0.0127 -1.4876 -0.7973 -2.715 3 3 4 5 6 7 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 325 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800001200010002400004800008000388C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-16-(3-ethyloxiran-2-yl)hexadec-5-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-16-(3-ethyl-2-oxiranyl)-5-hexadecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-16-(3-ethyloxiran-2-yl)hexadec-5-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-16-(3-ethyloxiran-2-yl)hexadec-5-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-16-(3-ethyloxiran-2-yl)hexadec-5-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-16-(3-ethyloxiran-2-yl)hexadec-5-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H36O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h9,11,18-19H,2-8,10,12-17H2,1H3,(H,21,22)/b11-9- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BWYPQUCKXCQJAA-LUAWRHEFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.26644501 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H36O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1C(O1)CCCCCCCCCCC=CCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1C(O1)CCCCCCCCCC/C=C\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 2021.05.07 324.26644501 23 2 0 2 1 1 0 0 1 -1