bis(4-ethoxybutane-1,3-dione);titanium(2+)

C12H18O6Ti — CID 158401883

IUPACbis(4-ethoxybutane-1,3-dione);titanium(2+)
SMILESCCOCC(=O)C[C-]=O.CCOCC(=O)C[C-]=O.[Ti+2]
InChIInChI=1S/2C6H9O3.Ti/c2*1-2-9-5-6(8)3-4-7;/h2*2-3,5H2,1H3;/q2*-1;+2
InChIKeyZPKCWQPPKPUMHX-UHFFFAOYSA-N
MW306.14 g/mol
LogP0.18
Rot. Bonds10

About bis(4-ethoxybutane-1,3-dione);titanium(2+)

bis(4-ethoxybutane-1,3-dione);titanium(2+) (PubChem CID 158401883) has the molecular formula C12H18O6Ti and a molecular weight of 306.14 g/mol. Its IUPAC name is bis(4-ethoxybutane-1,3-dione);titanium(2+).

Molecular Properties

Compound Namebis(4-ethoxybutane-1,3-dione);titanium(2+)
PubChem CID158401883
Molecular FormulaC12H18O6Ti
Molecular Weight306.14 g/mol
Exact Mass306.06
IUPAC Namebis(4-ethoxybutane-1,3-dione);titanium(2+)
SMILESCCOCC(=O)C[C-]=O.CCOCC(=O)C[C-]=O.[Ti+2]
InChIInChI=1S/2C6H9O3.Ti/c2*1-2-9-5-6(8)3-4-7;/h2*2-3,5H2,1H3;/q2*-1;+2
InChIKeyZPKCWQPPKPUMHX-UHFFFAOYSA-N
XLogP0.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-ethoxybutane-1,3-dione);titanium(2+)?
The IUPAC name of bis(4-ethoxybutane-1,3-dione);titanium(2+) (CID 158401883) is bis(4-ethoxybutane-1,3-dione);titanium(2+).
What is the SMILES notation for bis(4-ethoxybutane-1,3-dione);titanium(2+)?
The canonical SMILES for bis(4-ethoxybutane-1,3-dione);titanium(2+) is CCOCC(=O)C[C-]=O.CCOCC(=O)C[C-]=O.[Ti+2].
What is the InChIKey of bis(4-ethoxybutane-1,3-dione);titanium(2+)?
The InChIKey is ZPKCWQPPKPUMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H9O3.Ti/c2*1-2-9-5-6(8)3-4-7;/h2*2-3,5H2,1H3;/q2*-1;+2.
What are the key properties of bis(4-ethoxybutane-1,3-dione);titanium(2+)?
bis(4-ethoxybutane-1,3-dione);titanium(2+) has a molecular weight of 306.14 g/mol, XLogP of 0.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethoxybutane-1,3-dione);titanium(2+) is sourced from PubChem (CID 158401883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).