57352523 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 3 5 8 9 4 19 20 6 21 22 7 10 7 23 24 11 25 26 27 28 29 30 12 31 32 33 34 13 35 14 15 36 37 38 16 39 17 40 18 41 42 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 10 5 31 12 13 35 3 1 13 12 14 15 16 39 3 1 16 15 40 17 18 41 3 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 2 9.7942 10.6603 10.6603 8.9282 9.7942 8.9282 10.2942 9.2942 8.0622 8.0622 7.1962 6.3301 6.3301 5.4641 4.5981 3.732 2.866 11.2708 10.8723 10.8723 11.2708 9.3957 10.1928 10.8312 10.6042 9.7573 9.8312 8.9842 8.7573 8.0622 7.7522 7.5252 8.3722 7.1962 6.9501 6.3301 5.7101 5.4641 4.5981 3.732 2.866 0 0.5 -0 -1 -0 -1.5 -1 1.366 1.366 0.5 -1.5 0 0.5 1.5 0 0.5 0 0.5 -0.1077 0.5826 -1.5826 -0.8923 -1.975 -1.975 1.056 1.903 1.676 1.676 1.903 1.056 1.12 -0.9631 -1.81 -2.0369 -0.62 1.5 2.12 1.5 -0.62 1.12 -0.62 1.12 1 1 1 10 13 16 12 15 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 417 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0782000000000000000000000000000000000000000200000000000000000000000001A00000000000E00A080020200000000008802285280000000002000000808000000480800020001000000000080000881830080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-7-(2,6,6-trimethyl-1-cyclohexenyl)hepta-2,4,6-trienal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienal InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H24O/c1-14(8-5-6-13-18)10-11-16-15(2)9-7-12-17(16,3)4/h5-6,8,10-11,13H,7,9,12H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KVUQHDFCCNKQPV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.182715385 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H24O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.182715385 18 0 0 0 3 0 3 0 1 -1