1549026 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 8 8 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 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 10 13 13 4 5 15 16 6 17 18 7 8 9 19 10 20 21 22 23 11 12 24 25 26 27 28 29 30 31 14 32 33 34 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 8 7 20 10 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 28 29 30 31 32 33 34 3.732 2.866 7.1962 8.0622 6.3301 8.9282 5.4641 6.3301 9.7942 4.5981 10.6603 9.7942 2.866 2 7.5947 6.7976 7.6636 8.4607 8.9282 5.4641 5.7101 6.3301 6.9501 4.1996 4.9966 10.9703 11.1972 10.3503 9.1742 9.7942 10.4142 2.31 1.4631 1.69 0.44 -1.06 0.44 -0.06 -0.06 0.44 0.44 -1.06 -0.06 -0.06 0.44 -1.06 -0.06 0.44 0.9149 0.9149 -0.5349 -0.5349 1.06 1.06 -1.06 -1.68 -1.06 -0.5349 -0.5349 -0.0969 0.75 0.9769 -1.06 -1.68 -1.06 0.9769 0.75 -0.0969 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 233 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000C00A08002020800000400880220D208000000002000000008000000080004020021000210000080000820020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2E)-3,7-dimethylocta-2,6-dienyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2E)-3,7-dimethylocta-2,6-dienyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2E)-3,7-dimethylocta-2,6-dienyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HIGQPQRQIQDZMP-DHZHZOJOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.146329876 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H20O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCCC(=CCOC(=O)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC/C(=C/COC(=O)C)/C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.146329876 14 0 0 0 1 1 0 0 1 -1