titanium;tris(2-methylpropoxy)methanol

C13H28O4Ti — CID 87320459

IUPACtitanium;tris(2-methylpropoxy)methanol
SMILESCC(C)COC(O)(OCC(C)C)OCC(C)C.[Ti]
InChIInChI=1S/C13H28O4.Ti/c1-10(2)7-15-13(14,16-8-11(3)4)17-9-12(5)6;/h10-12,14H,7-9H2,1-6H3;
InChIKeyBZSHYLFTRZGVAT-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.61
Rot. Bonds9

About titanium;tris(2-methylpropoxy)methanol

titanium;tris(2-methylpropoxy)methanol (PubChem CID 87320459) has the molecular formula C13H28O4Ti and a molecular weight of 296.23 g/mol. Its IUPAC name is titanium;tris(2-methylpropoxy)methanol.

Molecular Properties

Compound Nametitanium;tris(2-methylpropoxy)methanol
PubChem CID87320459
Molecular FormulaC13H28O4Ti
Molecular Weight296.23 g/mol
Exact Mass296.15
IUPAC Nametitanium;tris(2-methylpropoxy)methanol
SMILESCC(C)COC(O)(OCC(C)C)OCC(C)C.[Ti]
InChIInChI=1S/C13H28O4.Ti/c1-10(2)7-15-13(14,16-8-11(3)4)17-9-12(5)6;/h10-12,14H,7-9H2,1-6H3;
InChIKeyBZSHYLFTRZGVAT-UHFFFAOYSA-N
XLogP2.61
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of titanium;tris(2-methylpropoxy)methanol?
The IUPAC name of titanium;tris(2-methylpropoxy)methanol (CID 87320459) is titanium;tris(2-methylpropoxy)methanol.
What is the SMILES notation for titanium;tris(2-methylpropoxy)methanol?
The canonical SMILES for titanium;tris(2-methylpropoxy)methanol is CC(C)COC(O)(OCC(C)C)OCC(C)C.[Ti].
What is the InChIKey of titanium;tris(2-methylpropoxy)methanol?
The InChIKey is BZSHYLFTRZGVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4.Ti/c1-10(2)7-15-13(14,16-8-11(3)4)17-9-12(5)6;/h10-12,14H,7-9H2,1-6H3;.
What are the key properties of titanium;tris(2-methylpropoxy)methanol?
titanium;tris(2-methylpropoxy)methanol has a molecular weight of 296.23 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for titanium;tris(2-methylpropoxy)methanol is sourced from PubChem (CID 87320459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).