butane;tris(propan-2-olate);titanium(4+)

C13H30O3Ti — CID 12654635

IUPACbutane;tris(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].[CH2-]CCC.[Ti+4]
InChIInChI=1S/C4H9.3C3H7O.Ti/c1-3-4-2;3*1-3(2)4;/h1,3-4H2,2H3;3*3H,1-2H3;/q4*-1;+4
InChIKeyHXCDNKUVEYAHOG-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.88
Rot. Bonds1

About butane;tris(propan-2-olate);titanium(4+)

butane;tris(propan-2-olate);titanium(4+) (PubChem CID 12654635) has the molecular formula C13H30O3Ti and a molecular weight of 282.25 g/mol. Its IUPAC name is butane;tris(propan-2-olate);titanium(4+).

Molecular Properties

Compound Namebutane;tris(propan-2-olate);titanium(4+)
PubChem CID12654635
Molecular FormulaC13H30O3Ti
Molecular Weight282.25 g/mol
Exact Mass282.17
IUPAC Namebutane;tris(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].[CH2-]CCC.[Ti+4]
InChIInChI=1S/C4H9.3C3H7O.Ti/c1-3-4-2;3*1-3(2)4;/h1,3-4H2,2H3;3*3H,1-2H3;/q4*-1;+4
InChIKeyHXCDNKUVEYAHOG-UHFFFAOYSA-N
XLogP0.88
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;tris(propan-2-olate);titanium(4+)?
The IUPAC name of butane;tris(propan-2-olate);titanium(4+) (CID 12654635) is butane;tris(propan-2-olate);titanium(4+).
What is the SMILES notation for butane;tris(propan-2-olate);titanium(4+)?
The canonical SMILES for butane;tris(propan-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].CC(C)[O-].[CH2-]CCC.[Ti+4].
What is the InChIKey of butane;tris(propan-2-olate);titanium(4+)?
The InChIKey is HXCDNKUVEYAHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9.3C3H7O.Ti/c1-3-4-2;3*1-3(2)4;/h1,3-4H2,2H3;3*3H,1-2H3;/q4*-1;+4.
What are the key properties of butane;tris(propan-2-olate);titanium(4+)?
butane;tris(propan-2-olate);titanium(4+) has a molecular weight of 282.25 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tris(propan-2-olate);titanium(4+) is sourced from PubChem (CID 12654635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).