56935874 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 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 4 4 4 4 5 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 15 15 15 16 16 17 17 18 18 18 20 20 20 21 21 21 14 47 19 55 19 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 19 43 44 17 45 18 46 20 48 49 21 50 51 52 53 54 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 2 1 1 1 1 1 1 1 1 1 1 1 1 14 1 12 16 42 3 1 16 14 45 17 46 18 2 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 6.3301 17.5885 16.7224 10.6603 11.5263 9.7942 12.3923 8.9282 13.2583 8.0622 14.1244 7.1962 14.9904 6.3301 15.8564 5.4641 4.5981 3.732 16.7224 2.866 2 11.0588 10.2617 11.1278 11.9248 9.3957 10.1928 12.7908 11.9938 9.3267 8.5297 12.8598 13.6569 7.6636 8.4607 14.5229 13.7258 7.5947 6.7976 14.5919 15.3889 6.8671 16.2549 15.4579 5.4641 4.5981 6.8671 4.1306 3.3335 2.4675 3.2646 2.31 1.4631 1.69 18.1254 -0.905 0.595 -0.905 0.595 0.095 0.095 0.595 0.595 0.095 0.095 0.595 0.595 0.095 0.095 0.595 0.595 0.095 0.595 0.095 0.095 0.595 1.07 1.07 -0.3799 -0.3799 -0.3799 -0.3799 1.07 1.07 1.07 1.07 -0.3799 -0.3799 -0.3799 -0.3799 1.07 1.07 1.07 1.07 -0.3799 -0.3799 -0.215 1.07 1.07 1.215 -0.525 -1.215 1.07 1.07 -0.3799 -0.3799 1.1319 0.905 0.0581 0.285 3 14 1 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 261 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 2 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 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000800141200010000500004800008100388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-13-hydroxyoctadec-14-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-13-hydroxy-14-octadecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-13-hydroxyoctadec-14-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-13-hydroxyoctadec-14-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-13-oxidanyloctadec-14-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-13-hydroxyoctadec-14-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H34O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GRHSBDWMCPHRGO-SDNWHVSQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.25079494 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H34O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC=CC(CCCCCCCCCCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC/C=C/C(CCCCCCCCCCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.25079494 21 1 0 1 1 1 0 0 1 -1