5281553 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 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 2 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 3 4 11 12 3 6 7 13 5 14 8 9 15 16 17 18 19 20 21 22 23 10 24 25 26 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 4 1 14 5 8 9 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 5.4641 7.1962 6.3301 4.5981 3.732 8.0622 7.1962 3.732 2.866 2 5.0656 5.8626 6.3301 4.5981 8.3722 8.5991 7.7522 6.5762 7.1962 7.8162 3.112 3.732 4.352 2.866 1.4631 2 -0.06 -0.06 0.44 0.44 -0.06 0.44 -1.06 -1.06 0.44 -0.06 -0.5349 -0.5349 1.06 1.06 -0.0969 0.75 0.9769 -1.06 -1.68 -1.06 -1.06 -1.68 -1.06 1.06 0.25 -0.68 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 155 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0700000000000000000000000000000000000000000000000000000000000000000001800000000000C008000000200000000008002204200000000002000000808000000080800000001000000000000000880020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-3,7-dimethylocta-1,3,6-triene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-3,7-dimethylocta-1,3,6-triene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>E</I>)-3,7-dimethylocta-1,3,6-triene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-3,7-dimethylocta-1,3,6-triene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-3,7-dimethylocta-1,3,6-triene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-3,7-dimethylocta-1,3,6-triene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IHPKGUQCSIINRJ-CSKARUKUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.125200510 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC=C(C)C=C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CC/C=C(\C)/C=C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.125200510 10 0 0 0 1 1 0 0 1 -1