86067 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 10 6 7 11 5 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 2 3 4 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 4.5981 5.4641 3.732 4.5981 2.866 6.3301 5.4641 3.732 2 4.5981 5.4641 4.1306 3.3335 4.8101 5.2087 2.4675 3.2646 6.0201 6.8671 6.6401 6.0841 5.4641 4.8441 3.422 3.1951 4.042 2.31 1.4631 1.69 0 0.5 0.5 -1 -0 0 1.5 -1.5 0.5 0.62 -0.12 0.9749 0.9749 -1.5826 -0.8923 -0.4749 -0.4749 -0.5369 -0.31 0.5369 1.5 2.12 1.5 -0.9631 -1.81 -2.0369 1.0369 0.81 -0.0369 3 1 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0700000000000000000000000000000000000000000000000000000000000000000001800000000000D008000000200000000000000000000000000000000000000000000000000020000000000000000000000010000000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethyl-2-methyl-hexane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethyl-2-methylhexane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethyl-2-methylhexane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethyl-2-methylhexane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethyl-2-methyl-hexane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethyl-2-methyl-hexane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H20/c1-5-7-9(6-2)8(3)4/h8-9H,5-7H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MVLOWDRGPHBNNF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 128.156500638 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H20 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 128.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(CC)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(CC)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 128.156500638 9 1 0 1 0 0 0 0 1 -1