1549660 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 8 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 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 3 4 5 6 9 10 16 17 18 19 20 21 22 23 24 8 12 13 11 25 26 12 27 13 28 14 15 29 30 31 32 33 34 35 2 1 1 1 1 2 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 11 8 14 15 29 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 2 3.732 3.732 3.732 4.732 2.732 3.732 3.732 4.5981 2.866 2.866 4.5981 2.866 2 2.866 4.352 3.732 3.112 4.732 5.352 4.732 2.732 2.112 2.732 3.9441 4.3426 5.135 2.3291 2.866 5.135 2.3291 2.31 1.4631 1.69 3.403 -3.5 2.5 1.5 3.5 2.5 2.5 -0.5 -1.5 1 1 -2 -0 -0 -1.5 -3 3.5 4.12 3.5 1.88 2.5 3.12 3.12 2.5 1.88 -2.0826 -1.3923 1.31 1.31 -1.38 -0.31 -0.31 -0.9631 -1.19 -2.0369 -3.31 8 8 8 8 8 8 6 3 3 7 7 9 10 11 9 10 12 13 12 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 194 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 00000371E0702000000000000000000000000000000000000000300000000000000000010000001A00000000000F00A098023200800000008802285280000200002000000888010000880820328011108020002080000888070888C08FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-(4-tert-butylphenyl)-2-methyl-propanal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-(4-tert-butylphenyl)-2-methylpropanal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-3-(4-<I>tert</I>-butylphenyl)-2-methylpropanal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-(4-tert-butylphenyl)-2-methylpropanal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-(4-tert-butylphenyl)-2-methyl-propanal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-(4-tert-butylphenyl)-2-methyl-propionaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3/t11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SDQFDHOLCGWZPU-LLVKDONJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.151415257 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H20O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC=C(C=C1)C(C)(C)C)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H](CC1=CC=C(C=C1)C(C)(C)C)C=O 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 2021.10.14 204.151415257 15 1 1 0 0 0 0 0 1 -1