12048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 8 5 9 10 6 11 12 7 13 14 15 16 17 18 19 20 21 22 23 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 3.732 4.5981 2.866 3.732 5.4641 2 2.866 3.732 4.9966 4.1996 3.2646 2.4675 3.9441 4.3426 5.1541 6.001 5.7741 1.69 1.4631 2.31 2.556 2.3291 3.176 0.5 1 1 -0.5 0.5 0.5 -1 1.12 1.475 1.475 1.475 1.475 -1.0826 -0.3923 -0.0369 0.19 1.0369 1.0369 0.19 -0.0369 -0.4631 -1.31 -1.5369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21.5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0600000000000000000000000000000000000000000000000000000000000000000001800000000000D008000000200000000000000000000000000000000000000000000000000020000000000000000000000000000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethylpentane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethylpentane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethylpentane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethylpentane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethylpentane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethylpentane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AORMDLNPRGXHHL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 100.125200510 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 100.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(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 2021.10.14 100.125200510 7 0 0 0 0 0 0 0 1 -1