cyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+)

C20H38O3Ti — CID 19695670

IUPACcyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+)
SMILESCCC(C)(C)[O-].CCC(C)(C)[O-].CCC(C)(C)[O-].[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/3C5H11O.C5H5.Ti/c3*1-4-5(2,3)6;1-2-4-5-3-1;/h3*4H2,1-3H3;1-3H,4H2;/q4*-1;+4
InChIKeyYALPVWPTQKVZDA-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.91
Rot. Bonds3

About cyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+)

cyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+) (PubChem CID 19695670) has the molecular formula C20H38O3Ti and a molecular weight of 374.39 g/mol. Its IUPAC name is cyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+)
PubChem CID19695670
Molecular FormulaC20H38O3Ti
Molecular Weight374.39 g/mol
Exact Mass374.23
IUPAC Namecyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+)
SMILESCCC(C)(C)[O-].CCC(C)(C)[O-].CCC(C)(C)[O-].[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/3C5H11O.C5H5.Ti/c3*1-4-5(2,3)6;1-2-4-5-3-1;/h3*4H2,1-3H3;1-3H,4H2;/q4*-1;+4
InChIKeyYALPVWPTQKVZDA-UHFFFAOYSA-N
XLogP2.91
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.91
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;tris(2-methylbutan-2-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 cyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+)?
The IUPAC name of cyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+) (CID 19695670) is cyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+).
What is the SMILES notation for cyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+)?
The canonical SMILES for cyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+) is CCC(C)(C)[O-].CCC(C)(C)[O-].CCC(C)(C)[O-].[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of cyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+)?
The InChIKey is YALPVWPTQKVZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H11O.C5H5.Ti/c3*1-4-5(2,3)6;1-2-4-5-3-1;/h3*4H2,1-3H3;1-3H,4H2;/q4*-1;+4.
What are the key properties of cyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+)?
cyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+) has a molecular weight of 374.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;tris(2-methylbutan-2-olate);titanium(4+) is sourced from PubChem (CID 19695670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).