2723972 1 2 3 4 5 6 7 8 9 10 11 12 8 6 6 6 1 1 1 1 1 1 1 1 5 2 6 2 7 2 8 2 9 2 10 2 11 2 12 2 1 1 2 2 2 3 3 3 4 4 4 2 12 3 4 5 6 7 8 9 10 11 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 3.9838 3.1177 2.4749 2.6177 3.4277 2.0764 2.9499 2 2.3077 3.1547 2.0072 4.5207 0.419 -0.081 -0.847 0.785 -0.6179 -1.322 -1.2456 -0.4485 1.322 1.095 0.6774 0.109 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0402000000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020200000002000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxy-propane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxy-propane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxy-propane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3/i1D3,2D3,3D,4D InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KFZMGEQAYNKOFK-PIODKIDGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 68.107728842 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H8O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 68.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])O[2H] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 68.107728842 4 0 0 0 0 0 0 8 1 -1