63402909 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 39 40 41 8 8 6 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 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 41 10 4 5 6 10 7 16 17 8 18 19 11 20 21 9 22 23 12 24 25 13 14 26 27 28 29 15 30 31 32 33 34 35 36 37 38 39 40 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 1 1 1 3 4 5 6 10 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 39 40 41 7.1962 6.3301 5.4641 4.5981 4.9641 5.9641 3.732 3.9641 2.866 6.3301 5.4641 3.4641 2 2.866 3.9641 4.1996 4.9966 5.5467 4.8564 6.439 6.439 4.1306 3.3335 3.3815 4.0718 2.866 4.9272 5.1541 6.001 2.9892 2.9892 2.31 1.4631 1.69 2.246 2.866 3.486 4.501 4.2741 3.4272 7.7331 -0.433 1.067 -0.433 -0.933 0.433 -1.299 -0.433 0.433 -0.933 0.067 -2.1651 1.299 -0.433 -1.933 2.1651 -1.408 -1.408 0.6451 1.0436 -1.6976 -0.9005 0.0419 0.0419 0.221 -0.1776 -0.313 -1.8551 -2.702 -2.4751 1.6976 0.9005 0.1039 -0.123 -0.9699 -1.933 -2.553 -1.933 1.8551 2.702 2.4751 -0.123 3 3 6 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 187 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000800000F0080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8D00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butyl-2-ethyl-5-methyl-hexanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butyl-2-ethyl-5-methylhexanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butyl-2-ethyl-5-methylhexanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butyl-2-ethyl-5-methylhexanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butyl-2-ethyl-5-methyl-hexanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butyl-2-ethyl-5-methyl-hexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H26O2/c1-5-7-9-13(6-2,12(14)15)10-8-11(3)4/h11H,5-10H2,1-4H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KWLSHCDOGDQISU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 214.193280068 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H26O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 214.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)(CCC(C)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)(CCC(C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 214.193280068 15 1 0 1 0 0 0 0 1 -1