57369175 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 8 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 21 2 22 2 30 2 31 2 32 2 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 3 5 8 9 4 17 18 6 19 20 7 10 7 21 22 11 23 24 25 26 27 28 12 29 30 31 32 13 33 14 15 34 35 36 16 37 38 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 1 10 5 29 12 13 33 3 1 13 12 14 15 16 37 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 2 7.1962 8.0622 8.9282 7.1962 8.9282 8.0622 6.6962 6.1962 6.3301 8.0622 5.4641 4.5981 4.5981 3.732 2.866 7.6636 8.4607 9.1403 9.5388 9.5482 9.2382 6.1592 6.3862 7.2331 6.1962 5.5762 6.1962 6.3301 8.0622 7.4422 8.6822 5.4641 5.2181 4.5981 3.9781 3.732 2.866 -0.127 -1.127 -1.627 -1.127 -0.127 -0.127 0.373 -1.993 -1.127 0.373 1.373 -0.127 0.373 1.373 -0.127 0.373 -2.1019 -2.1019 -1.7096 -1.0193 -0.127 0.4099 -1.683 -2.53 -2.303 -0.507 -1.127 -1.747 0.993 1.993 1.373 1.373 -0.747 1.373 1.993 1.373 -0.747 0.993 1 1 10 13 12 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 354 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 00000371E0702000000000000000000000000000000000000000200000000000000000000000001A00000000000E00A080020200000000008802285280000000002000000808000000480800020001000000000080000881030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3-methyl-penta-2,4-dienal IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)-1-cyclohexenyl]-3-methylpenta-2,4-dienal IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3-methylpenta-2,4-dienal IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3-methylpenta-2,4-dienal IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3-methyl-penta-2,4-dienal IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3-methyl-penta-2,4-dienal InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H22O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,11H,5-6,10H2,1-4H3/i2D3,6D2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OPSSCPNCFKJCFR-QKLSXCJMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 223.198449051 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H22O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 223.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)C=CC(=CC=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C1(CCC(C(=C1C([2H])([2H])[2H])C=CC(=CC=O)C)(C)C)[2H] 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 2021.05.07 223.198449051 16 0 0 0 2 0 2 5 1 -1