40490667 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 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 2 -1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 4 5 23 23 5 6 24 7 25 8 26 27 9 28 29 10 30 12 31 11 32 13 33 34 15 35 14 36 37 16 38 39 17 40 41 18 42 43 19 44 45 46 47 20 48 21 49 50 22 51 52 23 53 54 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 4 1 5 6 24 1 1 5 1 4 7 25 1 1 8 6 30 10 11 32 1 1 9 7 31 12 15 35 1 1 17 15 44 19 20 48 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 6.501 5.135 3.403 7.001 6.001 7.8671 5.135 8.7331 4.269 9.5991 9.5991 3.403 10.4651 10.4651 3.403 11.3312 2.5369 11.3312 2.5369 3.403 3.403 4.269 4.269 7.4394 5.5626 8.2656 7.4685 5.5335 4.7365 8.7331 4.269 10.136 9.3871 8.9885 2.866 10.6772 11.0757 10.2531 9.8546 4.0135 3.615 11.5432 11.9417 2 11.9512 11.3312 10.7112 2 3.615 4.0135 3.1909 2.7924 4.481 4.8796 -3.683 3.683 3.683 -2.817 -2.817 -2.317 -2.317 -2.817 -2.817 -2.317 -1.317 -2.317 -0.817 0.183 -1.317 0.683 -0.817 1.683 0.183 0.683 1.683 2.183 3.183 -3.2554 -3.2554 -1.842 -1.842 -1.842 -1.842 -3.437 -3.437 -2.627 -0.7344 -1.4246 -2.627 -1.3996 -0.7093 0.7656 0.0754 -1.4246 -0.7344 0.1004 0.7907 -1.127 1.683 2.303 1.683 0.493 0.1004 0.7907 2.2656 1.5754 1.6004 2.2907 5 6 4 5 6 7 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 390 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000001200000000000000000000000000000000000000001A00000000000814A08002020800000400880020D2080000000020000008080100000800001200010002000004C0000800038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z)-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z)-10-[(2R,3R)-3-[(Z)-oct-2-enyl]-2-oxiranyl]deca-5,8-dienoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>,8<I>Z</I>)-10-[(2<I>R</I>,3<I>R</I>)-3-[(<I>Z</I>)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z)-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z)-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z)-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-/t18-,19-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DXOYQVHGIODESM-FYVRRLHDSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.22731985 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H31O3- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C[C@@H]1[C@H](O1)C/C=C\C/C=C\CCCC(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 52.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.22731985 23 2 2 0 3 3 0 0 1 -1