6436464 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 8 8 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 3 32 15 41 4 5 20 6 21 22 7 23 24 8 25 26 9 27 28 29 30 31 10 33 11 34 12 35 13 36 14 18 16 37 38 17 39 19 40 19 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 1 1 1 3 1 1 1 1 2 1 1 1 3 3 1 4 5 20 3 1 9 7 33 10 34 11 2 1 11 10 35 12 36 13 2 1 16 15 39 17 40 19 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 4.5981 16.7224 4.5981 3.732 5.4641 2.866 6.3301 2 7.1962 8.0622 8.9282 9.7942 10.6603 11.5263 15.8564 14.9904 14.1244 12.3923 13.2583 5.135 4.1306 3.3335 5.8626 5.0656 2.4675 3.2646 5.9316 6.7287 2.31 1.4631 1.69 4.0611 7.1962 8.0622 8.9282 9.7942 16.2549 15.4579 14.9904 14.1244 17.2594 -1.905 1.095 -0.905 -0.405 -0.405 -0.905 -0.905 -0.405 -0.405 -0.905 -0.405 -0.905 -0.405 0.095 1.595 1.095 1.595 0.595 1.095 -1.215 0.0699 0.0699 0.0699 0.0699 -1.38 -1.38 -1.38 -1.38 0.1319 -0.095 -0.9419 -2.215 0.215 -1.525 0.215 -1.525 2.07 2.07 0.475 2.215 1.405 3 3 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 429 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020000000200C010204200000000002000000808000000080814020001000050000480000890030080000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,8<I>E</I>,10<I>E</I>)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UPXPHJXYZGEBCW-JHTNEVNSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.161979940 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H22O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(CCC=CC=CC#CC#CC=CCO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(CC/C=C/C=C/C#CC#C/C=C/CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.161979940 19 1 0 1 3 3 0 0 1 -1