14020 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 5 6 10 11 7 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 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 3.732 4.5981 2.866 3.232 4.232 5.4641 2 3.732 3.732 4.9966 4.1996 2.4675 3.2646 2.7571 2.7571 4.707 4.707 5.1541 6.001 5.7741 2.31 1.4631 1.69 4.269 4.042 3.1951 3.1951 3.422 4.269 0 0.5 -0.5 0.866 -0.866 0 -0 1.732 -1.732 0.9749 0.9749 -0.9749 -0.9749 1.2646 0.4675 -1.2646 -0.4675 -0.5369 -0.31 0.5369 0.5369 0.31 -0.5369 1.422 2.269 2.042 -1.422 -2.269 -2.042 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.9 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 00000371E0700000000000000000000000000000000000000000000000000000000000000000001800000000000E008000000200000000000000000000000000000000000000000000000000020000000000000000000000000000000B00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-diethylpentane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-diethylpentane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-diethylpentane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-diethylpentane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-diethylpentane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-diethylpentane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H20/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BGXXXYLRPIRDHJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 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 CCC(CC)(CC)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)(CC)CC 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 0 0 0 0 0 0 0 1 -1