bis(3-oxopentanoate);titanium(2+)

C10H14O6Ti — CID 20545181

IUPACbis(3-oxopentanoate);titanium(2+)
SMILESCCC(=O)CC(=O)[O-].CCC(=O)CC(=O)[O-].[Ti+2]
InChIInChI=1S/2C5H8O3.Ti/c2*1-2-4(6)3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2
InChIKeyYMIWMRAKBAYIHS-UHFFFAOYSA-L
MW278.08 g/mol
LogP-1.79
Rot. Bonds6

About bis(3-oxopentanoate);titanium(2+)

bis(3-oxopentanoate);titanium(2+) (PubChem CID 20545181) has the molecular formula C10H14O6Ti and a molecular weight of 278.08 g/mol. Its IUPAC name is bis(3-oxopentanoate);titanium(2+).

Molecular Properties

Compound Namebis(3-oxopentanoate);titanium(2+)
PubChem CID20545181
Molecular FormulaC10H14O6Ti
Molecular Weight278.08 g/mol
Exact Mass278.03
IUPAC Namebis(3-oxopentanoate);titanium(2+)
SMILESCCC(=O)CC(=O)[O-].CCC(=O)CC(=O)[O-].[Ti+2]
InChIInChI=1S/2C5H8O3.Ti/c2*1-2-4(6)3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2
InChIKeyYMIWMRAKBAYIHS-UHFFFAOYSA-L
XLogP-1.79
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.08
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-oxopentanoate);titanium(2+)?
The IUPAC name of bis(3-oxopentanoate);titanium(2+) (CID 20545181) is bis(3-oxopentanoate);titanium(2+).
What is the SMILES notation for bis(3-oxopentanoate);titanium(2+)?
The canonical SMILES for bis(3-oxopentanoate);titanium(2+) is CCC(=O)CC(=O)[O-].CCC(=O)CC(=O)[O-].[Ti+2].
What is the InChIKey of bis(3-oxopentanoate);titanium(2+)?
The InChIKey is YMIWMRAKBAYIHS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H8O3.Ti/c2*1-2-4(6)3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2.
What are the key properties of bis(3-oxopentanoate);titanium(2+)?
bis(3-oxopentanoate);titanium(2+) has a molecular weight of 278.08 g/mol, XLogP of -1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxopentanoate);titanium(2+) is sourced from PubChem (CID 20545181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).