bis(propane-1,2,3-triol);titanium;hydrate

C6H18O7Ti — CID 10422057

IUPACbis(propane-1,2,3-triol);titanium;hydrate
SMILESO.OCC(O)CO.OCC(O)CO.[Ti]
InChIInChI=1S/2C3H8O3.H2O.Ti/c2*4-1-3(6)2-5;;/h2*3-6H,1-2H2;1H2;
InChIKeySAZGEEMZIJDCNY-UHFFFAOYSA-N
MW250.07 g/mol
LogP-4.16
Rot. Bonds4

About bis(propane-1,2,3-triol);titanium;hydrate

bis(propane-1,2,3-triol);titanium;hydrate (PubChem CID 10422057) has the molecular formula C6H18O7Ti and a molecular weight of 250.07 g/mol. Its IUPAC name is bis(propane-1,2,3-triol);titanium;hydrate.

Molecular Properties

Compound Namebis(propane-1,2,3-triol);titanium;hydrate
PubChem CID10422057
Molecular FormulaC6H18O7Ti
Molecular Weight250.07 g/mol
Exact Mass250.05
IUPAC Namebis(propane-1,2,3-triol);titanium;hydrate
SMILESO.OCC(O)CO.OCC(O)CO.[Ti]
InChIInChI=1S/2C3H8O3.H2O.Ti/c2*4-1-3(6)2-5;;/h2*3-6H,1-2H2;1H2;
InChIKeySAZGEEMZIJDCNY-UHFFFAOYSA-N
XLogP-4.16
TPSA152.88 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.07
LogP ≤ 5-4.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(propane-1,2,3-triol);titanium;hydrate?
The IUPAC name of bis(propane-1,2,3-triol);titanium;hydrate (CID 10422057) is bis(propane-1,2,3-triol);titanium;hydrate.
What is the SMILES notation for bis(propane-1,2,3-triol);titanium;hydrate?
The canonical SMILES for bis(propane-1,2,3-triol);titanium;hydrate is O.OCC(O)CO.OCC(O)CO.[Ti].
What is the InChIKey of bis(propane-1,2,3-triol);titanium;hydrate?
The InChIKey is SAZGEEMZIJDCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H8O3.H2O.Ti/c2*4-1-3(6)2-5;;/h2*3-6H,1-2H2;1H2;.
What are the key properties of bis(propane-1,2,3-triol);titanium;hydrate?
bis(propane-1,2,3-triol);titanium;hydrate has a molecular weight of 250.07 g/mol, XLogP of -4.16, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propane-1,2,3-triol);titanium;hydrate is sourced from PubChem (CID 10422057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).