5316080 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 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 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 4 5 20 53 20 5 6 22 7 23 8 24 25 11 26 27 9 28 29 10 30 31 12 32 33 13 34 14 35 36 15 37 17 38 39 16 40 41 18 42 43 20 44 45 19 46 47 21 48 49 50 51 52 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 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 4 1 5 6 22 1 1 5 1 7 4 23 2 1 11 7 34 13 15 37 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 6.8301 15.1244 14.2583 7.3301 6.3301 8.1962 5.4641 9.0622 9.9282 10.7942 4.5981 11.6603 3.732 12.5263 3.732 2.866 13.3923 2.866 2 14.2583 2 7.7685 5.8917 8.5947 7.7976 5.8626 5.0656 8.6636 9.4607 10.3267 9.5297 10.3957 11.1928 4.5981 12.0588 11.2617 3.1951 12.1278 12.9248 4.3426 3.9441 2.2554 2.654 13.7908 12.9938 3.4766 3.0781 1.3894 1.788 2.62 2 1.38 15.6613 -2.616 -1.25 -2.75 -1.75 -1.75 -1.25 -1.25 -1.75 -1.25 -1.75 -1.75 -1.25 -1.25 -1.75 -0.25 0.25 -1.25 1.25 1.75 -1.75 2.75 -2.1884 -2.1884 -0.7751 -0.7751 -0.7751 -0.7751 -2.225 -2.225 -0.7751 -0.7751 -2.225 -2.225 -2.37 -0.7751 -0.7751 -1.56 -2.225 -2.225 -0.3577 0.3326 0.3577 -0.3326 -0.7751 -0.7751 1.1423 1.8326 1.8577 1.1674 2.75 3.37 2.75 -1.56 5 5 4 5 6 7 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 299 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800001200010002400004C00008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(2R,3S)-3-[(Z)-oct-2-enyl]-2-oxiranyl]octanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(2<I>R</I>,3<I>S</I>)-3-[(<I>Z</I>)-oct-2-enyl]oxiran-2-yl]octanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]caprylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FBUKMFOXMZRGRB-SQGUUQMOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.23514488 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H32O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC1C(O1)CCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C[C@H]1[C@H](O1)CCCCCCCC(=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 2021.05.07 296.23514488 21 2 2 0 1 1 0 0 1 -1