9017 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 8 13 13 4 5 7 15 6 16 17 8 18 19 9 20 21 22 23 24 25 26 10 27 11 12 28 29 30 31 32 33 14 34 35 36 1 1 2 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 3 4 5 7 15 3 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 8.9282 9.7942 6.3301 5.4641 7.1962 4.5981 6.3301 8.0622 3.732 2.866 2 2.866 9.7942 10.6603 6.8671 5.8626 5.0656 7.5947 6.7976 4.1996 4.9966 5.7101 6.3301 6.9501 7.6636 8.4607 3.732 2.31 1.4631 1.69 2.246 2.866 3.486 10.9703 11.1972 10.3503 0.75 -0.75 0.25 0.75 0.75 0.25 -0.75 0.25 0.75 0.25 0.75 -0.75 0.25 0.75 -0.06 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.75 -1.37 -0.75 -0.2249 -0.2249 1.37 1.2869 1.06 0.2131 -0.75 -1.37 -0.75 0.2131 1.06 1.2869 3 3 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 191 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A08002020800000400880220D208000000002000000008000000080000020001000200000480000800038040000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,7-dimethyloct-6-enyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid 3,7-dimethyloct-6-enyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,7-dimethyloct-6-enyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,7-dimethyloct-6-enyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,7-dimethyloct-6-enyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid 3,7-dimethyloct-6-enyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JOZKFWLRHCDGJA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.161979940 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H22O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 198.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCC=C(C)C)CCOC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCC=C(C)C)CCOC(=O)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 2021.10.14 198.161979940 14 1 0 1 0 0 0 0 1 -1