6440706 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 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 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 9 28 29 10 30 11 31 12 32 13 33 14 34 35 16 36 37 19 38 39 17 18 40 41 20 42 20 43 44 21 45 46 23 47 48 49 22 50 51 52 53 54 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 5 6 24 1 1 5 1 7 4 25 2 1 8 6 30 10 12 32 1 1 9 7 31 11 13 33 1 1 16 13 42 20 49 17 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 8.5622 13.3923 14.2583 9.0622 8.0622 9.9282 7.1962 10.7942 6.3301 11.6603 5.4641 11.6603 5.4641 12.5263 3.732 4.5981 3.732 2.866 12.5263 4.5981 2.866 2 13.3923 9.5006 7.6238 10.3267 9.5297 7.5947 6.7976 10.7942 6.3301 12.1972 4.9272 11.4482 11.0497 6.0747 5.6762 12.7383 13.1369 4.3426 3.9441 4.0611 3.1215 3.52 2.2554 2.654 12.3142 11.9157 5.135 3.4766 3.0781 2.31 1.4631 1.69 13.9292 -3.683 1.683 0.183 -2.817 -2.817 -2.317 -2.317 -2.817 -2.817 -2.317 -2.317 -1.317 -1.317 -0.817 1.683 -0.817 0.683 2.183 0.183 0.183 3.183 3.683 0.683 -3.2554 -3.2554 -1.842 -1.842 -1.842 -1.842 -3.437 -3.437 -2.627 -2.627 -0.7344 -1.4246 -1.4246 -0.7344 -1.3996 -0.7093 1.5754 2.2656 -1.127 0.7907 0.1004 2.2907 1.6004 0.7656 0.0754 0.493 3.0753 3.7656 4.22 3.993 3.1461 1.993 5 5 4 5 6 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 396 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800001200010002400004C0000800038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(2R,3S)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(2R,3S)-3-[(2Z,5E)-undeca-2,5-dienyl]-2-oxiranyl]-5-heptenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-7-[(2<I>R</I>,3<I>S</I>)-3-[(2<I>Z</I>,5<I>E</I>)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(2R,3S)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(2R,3S)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(2R,3S)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6+,12-9-,13-10-/t18-,19+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DBWQSCSXHFNTMO-YCBVFNAUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.23514488 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H32O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C/C/C=C\C[C@H]1[C@H](O1)C/C=C\CCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.23514488 23 2 2 0 3 3 0 0 1 -1