70693289 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 57 8 8 8 6 6 6 6 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 2 2 3 4 4 4 4 5 5 5 6 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 23 23 24 24 25 26 26 15 17 19 27 27 5 8 28 29 10 30 31 7 9 32 33 8 11 34 13 35 36 12 14 37 38 39 15 40 16 41 42 43 44 45 46 20 21 18 22 19 23 24 47 48 49 50 51 52 25 53 26 54 25 55 56 27 57 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 6 11 8 34 4 2 1 10 5 14 12 40 15 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 56 57 8.0622 9.8222 11.5923 5.4641 6.3301 4.5981 4.5981 5.4641 3.732 6.3301 3.732 7.1962 3.732 5.4641 7.1962 2.866 8.0622 8.9282 8.9282 2.866 2 7.1962 9.8222 8.0622 7.1962 10.7282 10.7282 4.8535 5.252 6.9407 6.5422 5.2087 4.8101 6.001 3.1215 3.52 3.422 3.1951 4.042 7.7331 4.269 5.1541 4.9272 5.7741 6.5856 6.9841 3.486 2.866 2.246 1.69 1.4631 2.31 6.6592 9.815 8.0622 6.6592 11.2639 -2.9827 -6.0173 -6.0068 0.5173 0.0173 3.0173 2.0173 1.5173 3.5173 -0.9827 1.5173 -1.4827 4.5173 -1.4827 -2.4827 5.0173 -3.9827 -4.4827 -5.4827 6.0173 4.5173 -4.4827 -3.948 -5.9827 -5.4827 -4.4618 -5.5035 0.625 -0.0653 -0.0903 0.5999 2.9097 3.5999 1.8273 3.625 2.9347 2.0543 1.2073 0.9804 -1.1727 4.8273 -0.9457 -1.7927 -2.0196 -2.375 -3.0653 6.0173 6.6373 6.0173 5.0543 4.2073 3.9804 -4.1727 -3.328 -6.6027 -5.7927 -4.1498 8 8 8 8 8 8 8 8 8 8 8 2 2 17 17 18 18 19 22 23 24 26 19 27 18 22 19 23 24 25 26 25 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 605 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 9 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,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2<I>E</I>,6<I>E</I>)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H30O3/c1-18(2)8-5-9-19(3)10-6-11-20(4)16-17-26-22-12-7-13-23-21(22)14-15-24(25)27-23/h7-8,10,12-16H,5-6,9,11,17H2,1-4H3/b19-10+,20-16+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JFTLBRRSHJBOHA-QZAMUAOBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.21949481 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H30O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCCC(=CCCC(=CCOC1=CC=CC2=C1C=CC(=O)O2)C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCC/C(=C/CC/C(=C/COC1=CC=CC2=C1C=CC(=O)O2)/C)/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 2021.05.07 366.21949481 27 0 0 0 2 2 0 0 1 -1