tetrakis(propane-1,1,1-triolate);tris(titanium(4+))

C12H20O12Ti3 — CID 141368692

IUPACtetrakis(propane-1,1,1-triolate);tris(titanium(4+))
SMILESCCC([O-])([O-])[O-].CCC([O-])([O-])[O-].CCC([O-])([O-])[O-].CCC([O-])([O-])[O-].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4C3H5O3.3Ti/c4*1-2-3(4,5)6;;;/h4*2H2,1H3;;;/q4*-3;3*+4
InChIKeyKLVWYYBFTBXBFZ-UHFFFAOYSA-N
MW499.88 g/mol
LogP-11.48
Rot. Bonds4

About tetrakis(propane-1,1,1-triolate);tris(titanium(4+))

tetrakis(propane-1,1,1-triolate);tris(titanium(4+)) (PubChem CID 141368692) has the molecular formula C12H20O12Ti3 and a molecular weight of 499.88 g/mol. Its IUPAC name is tetrakis(propane-1,1,1-triolate);tris(titanium(4+)).

Molecular Properties

Compound Nametetrakis(propane-1,1,1-triolate);tris(titanium(4+))
PubChem CID141368692
Molecular FormulaC12H20O12Ti3
Molecular Weight499.88 g/mol
Exact Mass499.94
IUPAC Nametetrakis(propane-1,1,1-triolate);tris(titanium(4+))
SMILESCCC([O-])([O-])[O-].CCC([O-])([O-])[O-].CCC([O-])([O-])[O-].CCC([O-])([O-])[O-].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4C3H5O3.3Ti/c4*1-2-3(4,5)6;;;/h4*2H2,1H3;;;/q4*-3;3*+4
InChIKeyKLVWYYBFTBXBFZ-UHFFFAOYSA-N
XLogP-11.48
TPSA276.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 5-11.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 tetrakis(propane-1,1,1-triolate);tris(titanium(4+))?
The IUPAC name of tetrakis(propane-1,1,1-triolate);tris(titanium(4+)) (CID 141368692) is tetrakis(propane-1,1,1-triolate);tris(titanium(4+)).
What is the SMILES notation for tetrakis(propane-1,1,1-triolate);tris(titanium(4+))?
The canonical SMILES for tetrakis(propane-1,1,1-triolate);tris(titanium(4+)) is CCC([O-])([O-])[O-].CCC([O-])([O-])[O-].CCC([O-])([O-])[O-].CCC([O-])([O-])[O-].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of tetrakis(propane-1,1,1-triolate);tris(titanium(4+))?
The InChIKey is KLVWYYBFTBXBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C3H5O3.3Ti/c4*1-2-3(4,5)6;;;/h4*2H2,1H3;;;/q4*-3;3*+4.
What are the key properties of tetrakis(propane-1,1,1-triolate);tris(titanium(4+))?
tetrakis(propane-1,1,1-triolate);tris(titanium(4+)) has a molecular weight of 499.88 g/mol, XLogP of -11.48, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(propane-1,1,1-triolate);tris(titanium(4+)) is sourced from PubChem (CID 141368692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).