165746 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 8 8 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 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 10 11 11 4 5 14 15 6 16 17 8 9 18 7 19 20 10 21 22 23 24 25 26 27 28 29 30 12 13 31 32 33 1 1 2 1 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 1 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 4.5981 3.732 8.9282 8.0622 9.7942 7.1962 6.3301 10.6603 9.7942 5.4641 3.732 2.866 2 8.5297 9.3267 8.4607 7.6636 9.2573 6.7976 7.5947 6.7287 5.9316 10.3503 11.1972 10.9703 10.4142 9.7942 9.1742 5.0656 5.8626 2.866 1.4631 2 0.25 -1.25 -0.25 0.25 0.25 -0.25 0.25 -0.25 1.25 -0.25 -0.25 0.25 -0.25 -0.7249 -0.7249 0.7249 0.7249 0.56 -0.7249 -0.7249 0.7249 0.7249 -0.7869 -0.56 0.2869 1.25 1.87 1.25 -0.7249 -0.7249 0.87 0.06 -0.87 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 150 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A08002020800000400880020D2080000000000000008000000004000040200200002000004000000208180C0600C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methylheptyl prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propenoic acid 6-methylheptyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methylheptyl prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methylheptyl prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methylheptyl prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acrylic acid 6-methylheptyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DXPPIEDUBFUSEZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 184.146329876 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H20O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 184.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCCCCOC(=O)C=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCCCCOC(=O)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 2021.10.14 184.146329876 13 0 0 0 0 0 0 0 1 -1