57443601 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 22 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 12 5 13 6 7 10 8 9 11 14 15 16 17 18 19 20 21 22 23 24 25 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 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 4.5981 3.732 5.4641 2.866 6.3301 2 2.866 7.1962 6.3301 2.866 5.7932 3.732 5.4641 2.31 1.4631 1.69 2.246 2.866 3.486 7.5062 7.7331 6.8862 5.7101 6.3301 6.9501 -0.06 0.44 0.44 -0.06 -0.06 0.44 -1.06 0.44 -1.06 0.56 -0.37 1.06 1.06 0.9769 0.75 -0.0969 -1.06 -1.68 -1.06 -0.0969 0.75 0.9769 -1.06 -1.68 -1.06 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 32 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0603000000002000000000000000000000000000000000000000000000000000000001A00000800000814A080020200000002000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 propan-2-ol;titanium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propanol;titanium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 propan-2-ol;titanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 propan-2-ol;titanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 propan-2-ol;titanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 propan-2-ol;titanium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C3H8O.Ti/c2*1-3(2)4;/h2*3-4H,1-2H3; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KVIKMJYUMZPZFU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.0629704 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H16O2Ti Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.06 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)O.CC(C)O.[Ti] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)O.CC(C)O.[Ti] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.0629704 9 0 0 0 0 0 0 0 3 -1