54004501 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 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 14 12 5 7 8 12 6 9 10 11 6 15 16 17 18 13 19 20 21 22 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 5 7 8 12 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 7.1962 6.3301 5.4641 2.866 4.5981 3.732 4.9641 5.9641 2 2.366 3.366 6.3301 3.9641 8.0622 4.1996 4.9966 4.1306 3.3335 5.5467 4.8564 5.4272 6.2741 6.501 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 3.9641 3.3441 3.9641 8.3722 8.5991 7.7522 -0.067 1.433 -0.067 -0.567 -0.567 -0.067 0.799 -0.933 -1.067 0.299 -1.433 0.433 0.799 0.433 -1.0419 -1.0419 0.408 0.408 1.0111 1.4096 -1.243 -1.47 -0.623 -0.5301 -1.377 -1.6039 0.609 0.836 -0.011 -1.743 -1.97 -1.123 1.419 0.799 0.179 -0.1039 0.743 0.9699 3 3 8 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 191 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 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000E0080800202080000040008000090080000000000000000000100000000001200000000000004000000000188C8500F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-ethyl-2,5,5-trimethyl-hexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5,5-trimethylhexanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-ethyl-2,5,5-trimethylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-ethyl-2,5,5-trimethylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-ethyl-2,5,5-trimethyl-hexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,5,5-trimethyl-hexanoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H24O2/c1-7-12(5,10(13)14-6)9-8-11(2,3)4/h7-9H2,1-6H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KNWSMRLGOVLCEM-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 CCC(C)(CCC(C)(C)C)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(CCC(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