butane;ethane;bis(titanium(3+));hydrate

C16H40OTi2 — CID 88509097

IUPACbutane;ethane;bis(titanium(3+));hydrate
SMILESO.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]CCC.[CH2-]CCC.[Ti+3].[Ti+3]
InChIInChI=1S/2C4H9.4C2H5.H2O.2Ti/c2*1-3-4-2;4*1-2;;;/h2*1,3-4H2,2H3;4*1H2,2H3;1H2;;/q6*-1;;2*+3
InChIKeyBDUQIONJMYJLDE-UHFFFAOYSA-N
MW344.23 g/mol
LogP5.77
Rot. Bonds2

About butane;ethane;bis(titanium(3+));hydrate

butane;ethane;bis(titanium(3+));hydrate (PubChem CID 88509097) has the molecular formula C16H40OTi2 and a molecular weight of 344.23 g/mol. Its IUPAC name is butane;ethane;bis(titanium(3+));hydrate.

Molecular Properties

Compound Namebutane;ethane;bis(titanium(3+));hydrate
PubChem CID88509097
Molecular FormulaC16H40OTi2
Molecular Weight344.23 g/mol
Exact Mass344.20
IUPAC Namebutane;ethane;bis(titanium(3+));hydrate
SMILESO.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]CCC.[CH2-]CCC.[Ti+3].[Ti+3]
InChIInChI=1S/2C4H9.4C2H5.H2O.2Ti/c2*1-3-4-2;4*1-2;;;/h2*1,3-4H2,2H3;4*1H2,2H3;1H2;;/q6*-1;;2*+3
InChIKeyBDUQIONJMYJLDE-UHFFFAOYSA-N
XLogP5.77
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.23
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;bis(titanium(3+));hydrate?
The IUPAC name of butane;ethane;bis(titanium(3+));hydrate (CID 88509097) is butane;ethane;bis(titanium(3+));hydrate.
What is the SMILES notation for butane;ethane;bis(titanium(3+));hydrate?
The canonical SMILES for butane;ethane;bis(titanium(3+));hydrate is O.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]C.[CH2-]CCC.[CH2-]CCC.[Ti+3].[Ti+3].
What is the InChIKey of butane;ethane;bis(titanium(3+));hydrate?
The InChIKey is BDUQIONJMYJLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H9.4C2H5.H2O.2Ti/c2*1-3-4-2;4*1-2;;;/h2*1,3-4H2,2H3;4*1H2,2H3;1H2;;/q6*-1;;2*+3.
What are the key properties of butane;ethane;bis(titanium(3+));hydrate?
butane;ethane;bis(titanium(3+));hydrate has a molecular weight of 344.23 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;bis(titanium(3+));hydrate is sourced from PubChem (CID 88509097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).