62738528 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 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 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 10 35 10 4 5 8 10 6 14 15 9 16 17 7 18 19 11 12 20 21 22 23 13 24 25 26 27 28 29 30 31 32 33 34 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 3 4 5 8 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 7.1962 6.3301 5.4641 4.5981 4.9641 3.732 2.866 5.9641 3.9641 6.3301 2 2.866 3.4641 4.1996 4.9966 5.5467 4.8564 4.1306 3.3335 2.866 5.4272 6.2741 6.501 3.3815 4.0718 2.31 1.4631 1.69 2.246 2.866 3.486 4.001 3.1541 2.9272 7.7331 -0.116 1.384 -0.116 -0.616 0.75 -0.116 -0.616 -0.9821 0.75 0.384 -0.116 -1.616 1.616 -1.091 -1.091 0.9621 1.3606 0.3589 0.3589 0.004 -1.292 -1.519 -0.6721 0.5379 0.1394 0.4209 0.194 -0.653 -1.616 -2.236 -1.616 1.926 2.153 1.306 0.194 3 3 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 164 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 6 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 2,5-dimethyl-2-propyl-hexanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,5-dimethyl-2-propylhexanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,5-dimethyl-2-propylhexanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,5-dimethyl-2-propylhexanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,5-dimethyl-2-propyl-hexanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,5-dimethyl-2-propyl-hexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H22O2/c1-5-7-11(4,10(12)13)8-6-9(2)3/h9H,5-8H2,1-4H3,(H,12,13) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MTWFMVLZWHWROT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 186.161979940 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H22O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 186.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)(CCC(C)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)(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 2021.05.07 186.161979940 13 1 0 1 0 0 0 0 1 -1