cyclopenta-1,3-diene;ethanolate;titanium(4+)

C11H20O3Ti — CID 19773467

IUPACcyclopenta-1,3-diene;ethanolate;titanium(4+)
SMILESCC[O-].CC[O-].CC[O-].[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/C5H5.3C2H5O.Ti/c1-2-4-5-3-1;3*1-2-3;/h1-3H,4H2;3*2H2,1H3;/q4*-1;+4
InChIKeyZIOJSCZPLGDFAU-UHFFFAOYSA-N
MW248.14 g/mol
LogP-0.60
Rot. Bonds

About cyclopenta-1,3-diene;ethanolate;titanium(4+)

cyclopenta-1,3-diene;ethanolate;titanium(4+) (PubChem CID 19773467) has the molecular formula C11H20O3Ti and a molecular weight of 248.14 g/mol. Its IUPAC name is cyclopenta-1,3-diene;ethanolate;titanium(4+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;ethanolate;titanium(4+)
PubChem CID19773467
Molecular FormulaC11H20O3Ti
Molecular Weight248.14 g/mol
Exact Mass248.09
IUPAC Namecyclopenta-1,3-diene;ethanolate;titanium(4+)
SMILESCC[O-].CC[O-].CC[O-].[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/C5H5.3C2H5O.Ti/c1-2-4-5-3-1;3*1-2-3;/h1-3H,4H2;3*2H2,1H3;/q4*-1;+4
InChIKeyZIOJSCZPLGDFAU-UHFFFAOYSA-N
XLogP-0.60
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cyclopenta-1,3-diene;ethanolate;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 cyclopenta-1,3-diene;ethanolate;titanium(4+)?
The IUPAC name of cyclopenta-1,3-diene;ethanolate;titanium(4+) (CID 19773467) is cyclopenta-1,3-diene;ethanolate;titanium(4+).
What is the SMILES notation for cyclopenta-1,3-diene;ethanolate;titanium(4+)?
The canonical SMILES for cyclopenta-1,3-diene;ethanolate;titanium(4+) is CC[O-].CC[O-].CC[O-].[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of cyclopenta-1,3-diene;ethanolate;titanium(4+)?
The InChIKey is ZIOJSCZPLGDFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.3C2H5O.Ti/c1-2-4-5-3-1;3*1-2-3;/h1-3H,4H2;3*2H2,1H3;/q4*-1;+4.
What are the key properties of cyclopenta-1,3-diene;ethanolate;titanium(4+)?
cyclopenta-1,3-diene;ethanolate;titanium(4+) has a molecular weight of 248.14 g/mol, XLogP of -0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;ethanolate;titanium(4+) is sourced from PubChem (CID 19773467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).