11198119 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 8 8 8 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 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 16 17 18 19 19 20 20 20 21 22 22 22 23 23 23 24 24 24 4 8 13 17 5 9 10 6 14 7 15 8 17 13 25 26 27 28 29 30 12 13 18 16 31 32 21 33 19 34 20 35 36 18 37 21 23 22 38 39 40 24 41 42 43 44 45 46 47 48 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8.9942 7.2458 7.2458 9.8602 9.8602 8.9942 8.1282 8.1282 10.3602 10.8602 6.3282 5.4641 7.2342 10.7702 8.9781 4.5961 7.2342 6.3282 9.8762 3.732 10.7783 2.8641 9.8723 2 9.8233 10.6702 10.8972 10.8602 11.4802 10.8602 5.0674 5.8644 11.3035 8.4377 4.9928 4.1958 5.7924 3.3353 4.1324 11.3164 3.2608 2.4637 10.4923 9.8699 9.2523 1.6879 1.4643 2.3121 -1.7673 -2.8019 1.2673 -1.2673 -0.2673 0.2327 -0.2673 -1.2673 -2.1334 -1.2673 -1.2881 -1.7915 -1.802 0.2395 1.2742 -1.2948 0.2673 -0.2465 1.8019 -1.7982 1.2811 -1.3015 2.8019 -1.8048 -2.4434 -2.6703 -1.8234 -1.8873 -1.2673 -0.6473 -2.268 -2.2649 -0.0767 1.578 -0.8183 -0.8214 0.0656 -2.2746 -2.2716 1.589 -0.825 -0.8281 2.8043 3.4219 2.7995 -1.2691 -2.1169 -2.3406 8 8 8 8 8 8 5 5 6 14 15 19 6 14 15 21 19 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 609 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000304080000000000000810000001A00000000000C448098003200800004008802A05200020208002020000888014008C808263280351C82300024C00108A98788CCF0CEC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,6,9-trimethyl-3-pentyl-benzo[c]chromene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,6,9-trimethyl-3-pentylbenzo[c][1]benzopyran-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,6,9-trimethyl-3-pentylbenzo[c]chromene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,6,9-trimethyl-3-pentylbenzo[c]chromene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,6,9-trimethyl-3-pentyl-benzo[c]chromene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amyl-6,6,9-trimethyl-benzo[c]chromene-1,4-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H24O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10-16(15)21(3,4)24-20(18)19(14)23/h9-12H,5-8H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UFDYTRQMIXJHTH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.17254462 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H24O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1=CC(=O)C2=C(C1=O)OC(C3=C2C=C(C=C3)C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1=CC(=O)C2=C(C1=O)OC(C3=C2C=C(C=C3)C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 43.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.17254462 24 0 0 0 0 0 0 0 1 -1