51382054 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 8 8 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 10 10 10 11 11 11 12 12 12 9 32 9 4 6 8 9 5 13 14 7 15 16 10 17 18 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 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 3 4 6 8 9 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 7.1962 6.3301 5.4641 4.5981 3.732 4.9641 2.866 5.9641 6.3301 3.9641 2 2.866 4.1996 4.9966 4.1306 3.3335 5.5467 4.8564 2.866 5.4272 6.2741 6.501 3.9641 3.3441 3.9641 2.31 1.4631 1.69 2.246 2.866 3.486 7.7331 0 1.5 0 -0.5 0 0.866 -0.5 -0.866 0.5 0.866 0 -1.5 -0.9749 -0.9749 0.4749 0.4749 1.0781 1.4766 0.12 -1.176 -1.403 -0.556 1.486 0.866 0.246 0.5369 0.31 -0.5369 -1.5 -2.12 -1.5 0.31 5 3 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 152 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000800000F0080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8500F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 (2S)-2-ethyl-2,5-dimethyl-hexanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 (2S)-2-ethyl-2,5-dimethylhexanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 (2S)-2-ethyl-2,5-dimethylhexanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 (2S)-2-ethyl-2,5-dimethyl-hexanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 (2S)-2-ethyl-2,5-dimethyl-hexanoic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C10H20O2/c1-5-10(4,9(11)12)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,11,12)/t10-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 PKJSRUTWBDIWAR-JTQLQIEISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 172.14633 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C10H20O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 172.2646 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CCC(C)(CCC(C)C)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CC[C@@](C)(CCC(C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 172.14633 12 1 1 0 0 0 0 0 1 1