bis(2-hydroxy-2-oxoacetate);oxotitanium

C4H2O9Ti-2 — CID 50910318

IUPACbis(2-hydroxy-2-oxoacetate);oxotitanium
SMILESO=C([O-])C(=O)O.O=C([O-])C(=O)O.O=[Ti]
InChIInChI=1S/2C2H2O4.O.Ti/c2*3-1(4)2(5)6;;/h2*(H,3,4)(H,5,6);;/p-2
InChIKeyADHNMQXQIHSDHE-UHFFFAOYSA-L
MW241.92 g/mol
LogP-4.48
Rot. Bonds

About bis(2-hydroxy-2-oxoacetate);oxotitanium

bis(2-hydroxy-2-oxoacetate);oxotitanium (PubChem CID 50910318) has the molecular formula C4H2O9Ti-2 and a molecular weight of 241.92 g/mol. Its IUPAC name is bis(2-hydroxy-2-oxoacetate);oxotitanium.

Molecular Properties

Compound Namebis(2-hydroxy-2-oxoacetate);oxotitanium
PubChem CID50910318
Molecular FormulaC4H2O9Ti-2
Molecular Weight241.92 g/mol
Exact Mass241.92
IUPAC Namebis(2-hydroxy-2-oxoacetate);oxotitanium
SMILESO=C([O-])C(=O)O.O=C([O-])C(=O)O.O=[Ti]
InChIInChI=1S/2C2H2O4.O.Ti/c2*3-1(4)2(5)6;;/h2*(H,3,4)(H,5,6);;/p-2
InChIKeyADHNMQXQIHSDHE-UHFFFAOYSA-L
XLogP-4.48
TPSA171.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.92
LogP ≤ 5-4.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hydron;2-hydroxy-2-oxoacetate
CID 173323775
sodium;2-hydroxy-2-oxoacetate;hydrochloride
CID 141113765
azane;hydron;2-hydroxy-2-oxoacetate
CID 173005395
lithium;2-hydroxy-2-oxoacetate;oxalic acid
CID 158730065
dipotassium;2-hydroxy-2-oxoacetate;nitrite
CID 176892574
dicesium;oxalate;oxalic acid
CID 139047243
dipotassium;(Z)-1,4-dihydroxy-1,4-dioxobut-2-ene-2,3-diolate
CID 159492381
sodium;2-hydroxy-2-oxoacetate;phosphoric acid
CID 159452924
dicalcium;oxalate;oxygen(2-)
CID 172811671
decapotassium;carbonic acid;pentacarbonate
CID 173334932
icosapotassium;carbonic acid;hydrogen carbonate
CID 173305158
aluminum;hydrogen carbonate;oxygen(2-)
CID 90004700

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2-oxoacetate);oxotitanium?
The IUPAC name of bis(2-hydroxy-2-oxoacetate);oxotitanium (CID 50910318) is bis(2-hydroxy-2-oxoacetate);oxotitanium.
What is the SMILES notation for bis(2-hydroxy-2-oxoacetate);oxotitanium?
The canonical SMILES for bis(2-hydroxy-2-oxoacetate);oxotitanium is O=C([O-])C(=O)O.O=C([O-])C(=O)O.O=[Ti].
What is the InChIKey of bis(2-hydroxy-2-oxoacetate);oxotitanium?
The InChIKey is ADHNMQXQIHSDHE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C2H2O4.O.Ti/c2*3-1(4)2(5)6;;/h2*(H,3,4)(H,5,6);;/p-2.
What are the key properties of bis(2-hydroxy-2-oxoacetate);oxotitanium?
bis(2-hydroxy-2-oxoacetate);oxotitanium has a molecular weight of 241.92 g/mol, XLogP of -4.48, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-2-oxoacetate);oxotitanium is sourced from PubChem (CID 50910318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).