638011 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 8 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 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 3 4 12 13 5 14 15 7 8 6 16 9 10 17 18 19 11 26 20 21 22 23 24 25 27 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 7 8 26 11 2 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 2 5.4641 6.3301 4.5981 7.1962 8.0622 4.5981 3.732 8.9282 8.0622 2.866 5.8626 5.0656 5.9316 6.7287 7.1962 3.9781 4.5981 5.2181 9.2382 9.4651 8.6182 7.4422 8.0622 8.6822 3.732 2.866 0.44 0.44 -0.06 -0.06 0.44 -0.06 -1.06 0.44 0.44 -1.06 -0.06 0.9149 0.9149 -0.5349 -0.5349 1.06 -1.06 -1.68 -1.06 -0.0969 0.75 0.9769 -1.06 -1.68 -1.06 1.06 -0.68 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 171 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 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A00000000000C00A080020200000000008802285280000000002000000008000000480000020001000000000080000801020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-3,7-dimethylocta-2,6-dienal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-3,7-dimethylocta-2,6-dienal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>)-3,7-dimethylocta-2,6-dienal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-3,7-dimethylocta-2,6-dienal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-3,7-dimethylocta-2,6-dienal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-3,7-dimethylocta-2,6-dienal InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WTEVQBCEXWBHNA-JXMROGBWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.120115130 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H16O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 152.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCCC(=CC=O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC/C(=C/C=O)/C)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 2021.10.14 152.120115130 11 0 0 0 1 1 0 0 1 -1