oxotitanium;propanoic acid

C6H12O5Ti — CID 174052944

IUPACoxotitanium;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.O=[Ti]
InChIInChI=1S/2C3H6O2.O.Ti/c2*1-2-3(4)5;;/h2*2H2,1H3,(H,4,5);;
InChIKeyAYSQKXGITGVUCM-UHFFFAOYSA-N
MW212.02 g/mol
LogP0.84
Rot. Bonds2

About oxotitanium;propanoic acid

oxotitanium;propanoic acid (PubChem CID 174052944) has the molecular formula C6H12O5Ti and a molecular weight of 212.02 g/mol. Its IUPAC name is oxotitanium;propanoic acid.

Molecular Properties

Compound Nameoxotitanium;propanoic acid
PubChem CID174052944
Molecular FormulaC6H12O5Ti
Molecular Weight212.02 g/mol
Exact Mass212.02
IUPAC Nameoxotitanium;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.O=[Ti]
InChIInChI=1S/2C3H6O2.O.Ti/c2*1-2-3(4)5;;/h2*2H2,1H3,(H,4,5);;
InChIKeyAYSQKXGITGVUCM-UHFFFAOYSA-N
XLogP0.84
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.02
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxotitanium;propanoic acid?
The IUPAC name of oxotitanium;propanoic acid (CID 174052944) is oxotitanium;propanoic acid.
What is the SMILES notation for oxotitanium;propanoic acid?
The canonical SMILES for oxotitanium;propanoic acid is CCC(=O)O.CCC(=O)O.O=[Ti].
What is the InChIKey of oxotitanium;propanoic acid?
The InChIKey is AYSQKXGITGVUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O2.O.Ti/c2*1-2-3(4)5;;/h2*2H2,1H3,(H,4,5);;.
What are the key properties of oxotitanium;propanoic acid?
oxotitanium;propanoic acid has a molecular weight of 212.02 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxotitanium;propanoic acid is sourced from PubChem (CID 174052944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).