bis(2-methylpentane-2,4-diolate);titanium(4+)

C12H24O4Ti — CID 21124890

IUPACbis(2-methylpentane-2,4-diolate);titanium(4+)
SMILESCC([O-])CC(C)(C)[O-].CC([O-])CC(C)(C)[O-].[Ti+4]
InChIInChI=1S/2C6H12O2.Ti/c2*1-5(7)4-6(2,3)8;/h2*5H,4H2,1-3H3;/q2*-2;+4
InChIKeyGSZUETAWERUDNK-UHFFFAOYSA-N
MW280.19 g/mol
LogP-1.47
Rot. Bonds4

About bis(2-methylpentane-2,4-diolate);titanium(4+)

bis(2-methylpentane-2,4-diolate);titanium(4+) (PubChem CID 21124890) has the molecular formula C12H24O4Ti and a molecular weight of 280.19 g/mol. Its IUPAC name is bis(2-methylpentane-2,4-diolate);titanium(4+).

Molecular Properties

Compound Namebis(2-methylpentane-2,4-diolate);titanium(4+)
PubChem CID21124890
Molecular FormulaC12H24O4Ti
Molecular Weight280.19 g/mol
Exact Mass280.12
IUPAC Namebis(2-methylpentane-2,4-diolate);titanium(4+)
SMILESCC([O-])CC(C)(C)[O-].CC([O-])CC(C)(C)[O-].[Ti+4]
InChIInChI=1S/2C6H12O2.Ti/c2*1-5(7)4-6(2,3)8;/h2*5H,4H2,1-3H3;/q2*-2;+4
InChIKeyGSZUETAWERUDNK-UHFFFAOYSA-N
XLogP-1.47
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis(2-methylpentane-2,4-diolate);titanium(4+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpentane-2,4-diolate);titanium(4+)?
The IUPAC name of bis(2-methylpentane-2,4-diolate);titanium(4+) (CID 21124890) is bis(2-methylpentane-2,4-diolate);titanium(4+).
What is the SMILES notation for bis(2-methylpentane-2,4-diolate);titanium(4+)?
The canonical SMILES for bis(2-methylpentane-2,4-diolate);titanium(4+) is CC([O-])CC(C)(C)[O-].CC([O-])CC(C)(C)[O-].[Ti+4].
What is the InChIKey of bis(2-methylpentane-2,4-diolate);titanium(4+)?
The InChIKey is GSZUETAWERUDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O2.Ti/c2*1-5(7)4-6(2,3)8;/h2*5H,4H2,1-3H3;/q2*-2;+4.
What are the key properties of bis(2-methylpentane-2,4-diolate);titanium(4+)?
bis(2-methylpentane-2,4-diolate);titanium(4+) has a molecular weight of 280.19 g/mol, XLogP of -1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpentane-2,4-diolate);titanium(4+) is sourced from PubChem (CID 21124890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).