23297181 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 37 38 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 14 9 4 5 7 9 6 15 16 10 11 17 8 18 19 20 21 22 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 1 1 1 1 1 1 1 1 1 3 4 5 7 9 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 37 38 5.4641 4.5981 3.732 3.232 2.866 3.732 4.232 3.232 4.5981 2 2.866 3.732 2.232 6.3301 2.7571 2.7571 2.866 4.207 4.207 3.6951 4.542 4.769 3.852 2.31 1.4631 1.69 2.246 2.866 3.486 4.269 4.042 3.1951 2.232 1.612 2.232 6.6401 6.8671 6.0201 -0.9821 0.5179 -0.9821 -0.116 -1.482 0.75 -1.8481 1.616 -0.4821 -0.9821 -2.482 2.482 1.616 -0.4821 0.2825 -0.5146 -0.8621 0.3515 1.1485 -2.1581 -2.385 -1.5381 1.616 -0.4451 -0.6721 -1.519 -2.482 -3.1021 -2.482 2.172 3.019 2.792 2.236 1.616 0.996 -1.019 -0.1721 0.0549 3 3 7 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 185 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000F0080800202080000040008000090080000000000000000000100000000001200000000000004000000000188C8500F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-isopropyl-2,5-dimethyl-hexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,5-dimethyl-2-propan-2-ylhexanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2,5-dimethyl-2-propan-2-ylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2,5-dimethyl-2-propan-2-ylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2,5-dimethyl-2-propan-2-yl-hexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isopropyl-2,5-dimethyl-hexanoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H24O2/c1-9(2)7-8-12(5,10(3)4)11(13)14-6/h9-10H,7-8H2,1-6H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PQMZYOXTKYJGOE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.177630004 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H24O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCC(C)(C(C)C)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCC(C)(C(C)C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.177630004 14 1 0 1 0 0 0 0 1 -1