57355067 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 8 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 20 21 22 22 22 23 23 23 5 6 10 44 24 56 24 6 7 25 8 26 11 27 28 9 29 10 30 12 31 15 32 13 33 34 14 35 36 16 37 38 17 39 18 40 41 19 42 43 45 46 47 21 48 21 22 49 50 51 23 52 53 24 54 55 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 25 3 1 6 1 5 8 26 3 1 10 2 12 9 31 2 1 8 6 29 9 10 30 3 1 11 7 32 15 17 39 3 1 19 17 48 21 20 51 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 9.4282 6.3301 19.4545 18.5885 9.9282 8.9282 10.7942 8.0622 7.1962 6.3301 11.6603 5.4641 4.5981 3.732 12.5263 2.866 13.3923 2 14.2583 15.9904 15.1244 16.8564 17.7224 18.5885 10.3666 8.4898 11.1928 10.3957 8.0622 7.1962 6.8671 11.6603 5.0656 5.8626 4.9966 4.1996 3.3335 4.1306 12.5263 3.2646 2.4675 12.9938 13.7908 5.7932 1.69 1.4631 2.31 14.2583 16.3889 15.5919 15.1244 16.4579 17.2549 18.121 17.3239 19.9914 -1.271 1.095 0.095 -1.405 -0.405 -0.405 0.095 0.095 -0.405 0.095 -0.405 -0.405 0.095 -0.405 0.095 0.095 -0.405 -0.405 0.095 0.095 -0.405 -0.405 0.095 -0.405 -0.8434 -0.8434 0.5699 0.5699 0.715 -1.025 0.405 -1.025 -0.8799 -0.8799 0.5699 0.5699 -0.8799 -0.8799 0.715 0.5699 0.5699 -0.8799 -0.8799 1.405 0.1319 -0.715 -0.9419 0.715 0.5699 0.5699 -1.025 -0.8799 -0.8799 0.5699 0.5699 -0.215 3 3 1 6 1 1 5 6 8 10 11 19 7 8 9 2 15 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 425 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800141200210002500004C00008300388C0000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[3-[(3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[3-[(3S)-3-hydroxyoct-1-enyl]-2-oxiranyl]deca-5,8-dienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[3-[(3<I>S</I>)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[3-[(3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[3-[(3S)-3-oxidanyloct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[3-[(3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/t17-,18?,19?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GELFSVXLSDZDHE-VIQWUECVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23005950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C=CC1C(O1)CC=CCC=CCCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@@H](C=CC1C(O1)CC=CCC=CCCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23005950 24 3 1 2 3 0 3 0 1 -1