bis(3-oxohexanoate);titanium(4+)

C12H18O6Ti+2 — CID 19043247

IUPACbis(3-oxohexanoate);titanium(4+)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+4]
InChIInChI=1S/2C6H10O3.Ti/c2*1-2-3-5(7)4-6(8)9;/h2*2-4H2,1H3,(H,8,9);/q;;+4/p-2
InChIKeyKASXWTIUTYMVKT-UHFFFAOYSA-L
MW306.14 g/mol
LogP-1.01
Rot. Bonds8

About bis(3-oxohexanoate);titanium(4+)

bis(3-oxohexanoate);titanium(4+) (PubChem CID 19043247) has the molecular formula C12H18O6Ti+2 and a molecular weight of 306.14 g/mol. Its IUPAC name is bis(3-oxohexanoate);titanium(4+).

Molecular Properties

Compound Namebis(3-oxohexanoate);titanium(4+)
PubChem CID19043247
Molecular FormulaC12H18O6Ti+2
Molecular Weight306.14 g/mol
Exact Mass306.06
IUPAC Namebis(3-oxohexanoate);titanium(4+)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+4]
InChIInChI=1S/2C6H10O3.Ti/c2*1-2-3-5(7)4-6(8)9;/h2*2-4H2,1H3,(H,8,9);/q;;+4/p-2
InChIKeyKASXWTIUTYMVKT-UHFFFAOYSA-L
XLogP-1.01
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 5-1.01
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-oxohexanoate);titanium(4+)?
The IUPAC name of bis(3-oxohexanoate);titanium(4+) (CID 19043247) is bis(3-oxohexanoate);titanium(4+).
What is the SMILES notation for bis(3-oxohexanoate);titanium(4+)?
The canonical SMILES for bis(3-oxohexanoate);titanium(4+) is CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+4].
What is the InChIKey of bis(3-oxohexanoate);titanium(4+)?
The InChIKey is KASXWTIUTYMVKT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O3.Ti/c2*1-2-3-5(7)4-6(8)9;/h2*2-4H2,1H3,(H,8,9);/q;;+4/p-2.
What are the key properties of bis(3-oxohexanoate);titanium(4+)?
bis(3-oxohexanoate);titanium(4+) has a molecular weight of 306.14 g/mol, XLogP of -1.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxohexanoate);titanium(4+) is sourced from PubChem (CID 19043247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).