oxotitanium(1+);propane;hydrate

C3H9O2Ti — CID 88697820

IUPACoxotitanium(1+);propane;hydrate
SMILESO.O=[Ti+].[CH2-]CC
InChIInChI=1S/C3H7.H2O.O.Ti/c1-3-2;;;/h1,3H2,2H3;1H2;;/q-1;;;+1
InChIKeyYEMYVLRVLCUFNA-UHFFFAOYSA-N
MW124.97 g/mol
LogP0.28
Rot. Bonds

About oxotitanium(1+);propane;hydrate

oxotitanium(1+);propane;hydrate (PubChem CID 88697820) has the molecular formula C3H9O2Ti and a molecular weight of 124.97 g/mol. Its IUPAC name is oxotitanium(1+);propane;hydrate.

Molecular Properties

Compound Nameoxotitanium(1+);propane;hydrate
PubChem CID88697820
Molecular FormulaC3H9O2Ti
Molecular Weight124.97 g/mol
Exact Mass125.01
IUPAC Nameoxotitanium(1+);propane;hydrate
SMILESO.O=[Ti+].[CH2-]CC
InChIInChI=1S/C3H7.H2O.O.Ti/c1-3-2;;;/h1,3H2,2H3;1H2;;/q-1;;;+1
InChIKeyYEMYVLRVLCUFNA-UHFFFAOYSA-N
XLogP0.28
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.97
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 58491724
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Frequently Asked Questions

What is the IUPAC name of oxotitanium(1+);propane;hydrate?
The IUPAC name of oxotitanium(1+);propane;hydrate (CID 88697820) is oxotitanium(1+);propane;hydrate.
What is the SMILES notation for oxotitanium(1+);propane;hydrate?
The canonical SMILES for oxotitanium(1+);propane;hydrate is O.O=[Ti+].[CH2-]CC.
What is the InChIKey of oxotitanium(1+);propane;hydrate?
The InChIKey is YEMYVLRVLCUFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7.H2O.O.Ti/c1-3-2;;;/h1,3H2,2H3;1H2;;/q-1;;;+1.
What are the key properties of oxotitanium(1+);propane;hydrate?
oxotitanium(1+);propane;hydrate has a molecular weight of 124.97 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oxotitanium(1+);propane;hydrate is sourced from PubChem (CID 88697820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).