70697403 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 9 12 14 22 22 5 6 23 24 8 25 26 7 10 9 27 13 28 29 30 31 32 33 12 14 16 15 18 19 17 20 34 21 35 20 36 38 39 40 41 42 43 37 22 44 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 6 4 10 7 27 9 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 6.3301 8.0901 9.8602 4.5981 3.732 4.5981 5.4641 3.732 5.4641 3.732 7.1962 6.3301 2.866 7.1962 5.4641 8.0901 6.3301 2.866 2 5.4641 8.9962 8.9962 5.2087 4.8101 3.1215 3.52 6.001 4.269 4.8535 5.252 3.422 3.1951 4.042 4.9272 8.0829 6.3301 4.9272 3.486 2.866 2.246 1.69 1.4631 2.31 9.5319 -1.4827 -4.5173 -4.5068 1.5173 2.0173 0.5173 0.0173 3.0173 -0.9827 0.0173 -2.9827 -2.4827 3.5173 -3.9827 -2.9827 -2.448 -4.4827 4.5173 3.0173 -3.9827 -2.9618 -4.0035 1.4097 2.0999 2.125 1.4347 0.3273 3.3273 -0.875 -1.5653 0.5543 -0.2927 -0.5196 -2.6727 -1.828 -5.1027 -4.2927 4.5173 5.1373 4.5173 3.5543 2.7073 2.4804 -2.6498 8 8 8 8 8 8 8 8 8 8 8 2 2 11 11 11 12 14 15 16 17 21 14 22 12 14 16 15 17 20 21 20 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 469 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000304000000000000000810000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C272284311A823A20A5C01508A98780E02C0E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H22O3/c1-14(2)6-4-7-15(3)12-13-21-17-8-5-9-18-16(17)10-11-19(20)22-18/h5-6,8-12H,4,7,13H2,1-3H3/b15-12+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KRYXJBRXTZUNQA-NTCAYCPXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.15689456 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H22O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCCC(=CCOC1=CC=CC2=C1C=CC(=O)O2)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCC/C(=C/COC1=CC=CC2=C1C=CC(=O)O2)/C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.15689456 22 0 0 0 1 1 0 0 1 -1