11107286 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 3 4 8 18 5 10 11 6 9 12 7 14 19 7 20 21 22 23 13 24 25 15 16 17 26 27 28 29 30 31 32 33 15 34 35 36 37 38 39 40 41 42 43 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 8 4 18 2 1 3 2 10 5 11 2 1 4 2 6 9 12 1 1 5 3 7 14 19 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 3.232 4.5981 3.732 4.5981 2.866 3.732 2.866 5.492 5.492 3.232 4.232 4.5981 6.3981 2 6.3981 5.4804 3.732 4.5915 2.866 3.3335 4.1306 2.2554 2.654 5.8856 5.0874 2.7571 2.7571 4.769 4.542 3.6951 3.9781 4.5981 5.2181 7.0089 6.6071 2.31 1.4631 1.69 6.9338 4.8605 5.4733 6.1004 4.352 2.8163 -0.2817 0.2183 -1.2817 -0.2817 -1.7817 -1.2817 0.2529 -1.8164 1.0843 1.0843 -2.2817 -0.2609 0.2183 -1.3026 -2.8163 1.9503 0.5682 0.3383 -2.2567 -2.2567 -1.1741 -1.8644 0.7319 0.7227 1.4828 0.6858 0.7743 1.6212 1.3943 -2.2817 -2.9017 -2.2817 -0.367 0.3228 0.7552 0.5283 -0.3187 -1.6146 -2.8092 -3.4363 -2.8235 1.9503 6 5 5 5 2 3 4 5 18 11 12 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 343 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0782000000000000000000000000000000000000000304000000000000000800000001A00000000000F00A080020200000000008802285280000000002000000008010000080000120001000000000080000800030888C08F80000000000000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetaldehyde IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetaldehyde IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1<I>S</I>,2<I>R</I>,4<I>a</I><I>R</I>,8<I>a</I><I>R</I>)-1,2,4<I>a</I>,5-tetramethyl-2,3,4,7,8,8<I>a</I>-hexahydronaphthalen-1-yl]acetaldehyde IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetaldehyde IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethanal IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetaldehyde InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H26O/c1-12-6-5-7-14-15(12,3)9-8-13(2)16(14,4)10-11-17/h6,11,13-14H,5,7-10H2,1-4H3/t13-,14+,15+,16+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MPWIIQYWQOBNKS-UGUYLWEFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.198365449 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H26O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.38 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCC2(C(C1(C)CC=O)CCC=C2C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC=O)CCC=C2C)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 2021.05.07 234.198365449 17 4 4 0 0 0 0 0 1 -1