tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+)

C24H36O8Ti — CID 101172821

IUPACtetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+)
SMILESC=C(C)C(=O)CC[O-].C=C(C)C(=O)CC[O-].C=C(C)C(=O)CC[O-].C=C(C)C(=O)CC[O-].[Ti+4]
InChIInChI=1S/4C6H9O2.Ti/c4*1-5(2)6(8)3-4-7;/h4*1,3-4H2,2H3;/q4*-1;+4
InChIKeyPKPHTMVDKSTDEG-UHFFFAOYSA-N
MW500.41 g/mol
LogP-0.47
Rot. Bonds12

About tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+)

tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+) (PubChem CID 101172821) has the molecular formula C24H36O8Ti and a molecular weight of 500.41 g/mol. Its IUPAC name is tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+).

Molecular Properties

Compound Nametetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+)
PubChem CID101172821
Molecular FormulaC24H36O8Ti
Molecular Weight500.41 g/mol
Exact Mass500.19
IUPAC Nametetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+)
SMILESC=C(C)C(=O)CC[O-].C=C(C)C(=O)CC[O-].C=C(C)C(=O)CC[O-].C=C(C)C(=O)CC[O-].[Ti+4]
InChIInChI=1S/4C6H9O2.Ti/c4*1-5(2)6(8)3-4-7;/h4*1,3-4H2,2H3;/q4*-1;+4
InChIKeyPKPHTMVDKSTDEG-UHFFFAOYSA-N
XLogP-0.47
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.41
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tetrakis(4-methyl-3-oxopent-4-en-1-olate);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 tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+)?
The IUPAC name of tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+) (CID 101172821) is tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+).
What is the SMILES notation for tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+)?
The canonical SMILES for tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+) is C=C(C)C(=O)CC[O-].C=C(C)C(=O)CC[O-].C=C(C)C(=O)CC[O-].C=C(C)C(=O)CC[O-].[Ti+4].
What is the InChIKey of tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+)?
The InChIKey is PKPHTMVDKSTDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H9O2.Ti/c4*1-5(2)6(8)3-4-7;/h4*1,3-4H2,2H3;/q4*-1;+4.
What are the key properties of tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+)?
tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+) has a molecular weight of 500.41 g/mol, XLogP of -0.47, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-methyl-3-oxopent-4-en-1-olate);titanium(4+) is sourced from PubChem (CID 101172821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).