57124934 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 8 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 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 3 4 8 9 5 24 25 7 10 6 26 27 7 28 29 11 30 31 32 33 34 35 12 36 37 38 39 13 40 14 18 15 19 16 41 42 17 43 44 20 22 45 46 47 21 48 21 49 50 51 23 52 53 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 10 4 36 12 13 40 3 1 13 12 18 14 15 19 3 1 17 16 20 22 23 52 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 43 44 45 46 47 48 49 50 51 52 53 2 10.8188 11.3188 9.8188 10.8188 9.8188 9.3188 11.6848 10.8188 9.3188 8.3188 8.3188 7.8188 6.8188 6.3849 5.41 4.6282 8.3188 6.3849 4.6282 5.41 3.7272 2.901 11.7938 11.7938 11.4014 10.7112 9.9265 9.2362 11.3748 12.2218 11.9948 10.1988 10.8188 11.4388 9.6288 8.3188 7.6988 8.3188 8.0088 6.3849 6.9894 4.9253 5.679 7.7819 8.6288 8.8558 6.7715 4.3592 4.0237 5.272 3.6809 2.9473 -1.9748 0.5617 1.4278 0.5617 2.2938 2.2938 1.4278 0.0617 -0.4383 -0.3043 1.4278 -0.3043 -1.1703 -1.1703 -2.0713 -2.2938 -1.6703 -2.0363 -0.2693 -0.6703 -0.0468 -2.1042 -1.5409 1.0292 1.8263 2.5058 2.9044 2.9044 2.5058 -0.4752 -0.2483 0.5987 -0.4383 -1.0583 -0.4383 -0.8412 2.0478 1.4278 0.8078 0.2327 -2.6913 -2.2092 -2.6804 -2.8524 -2.3463 -2.5733 -1.7263 0.2154 -0.1117 -0.8083 0.5576 -2.7225 -0.9226 1 1 1 10 13 17 12 14 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 606 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0782000000000000000000000000000000000000000200000000400000000000000001A00000000000E00A080020200000000008802285280000000002000000808000000480800020001000000000080000881030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[5-[1-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]cyclohept-3-en-1-ylidene]acetaldehyde IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[5-[4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-ylidene]-1-cyclohept-3-enylidene]acetaldehyde IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohept-3-en-1-ylidene]acetaldehyde IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohept-3-en-1-ylidene]acetaldehyde IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohept-3-en-1-ylidene]ethanal IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[5-[1-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]cyclohept-3-en-1-ylidene]acetaldehyde InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H30O/c1-17(20-9-5-8-19(11-12-20)14-16-23)10-13-21-18(2)7-6-15-22(21,3)4/h5,9-10,13-14,16H,6-8,11-12,15H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WIYYEJQMKRBIGP-UHFFFAOYSA-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 2021.05.07 310.229665576 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H30O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)C=CC(=C2CCC(=CC=O)CC=C2)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)C=CC(=C2CCC(=CC=O)CC=C2)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 17.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.229665576 23 0 0 0 3 0 3 0 1 -1