1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride

C12H19Cl3OTi — CID 173140639

IUPAC1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride
SMILESCOCCC1=CCC(C(C)(C)C)=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C12H19O.3ClH.Ti/c1-12(2,3)11-6-5-10(9-11)7-8-13-4;;;;/h5H,6-8H2,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyDSDJOFCYUNYXBB-UHFFFAOYSA-K
MW333.51 g/mol
LogP-5.86
Rot. Bonds3

About 1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride

1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride (PubChem CID 173140639) has the molecular formula C12H19Cl3OTi and a molecular weight of 333.51 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride.

Molecular Properties

Compound Name1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride
PubChem CID173140639
Molecular FormulaC12H19Cl3OTi
Molecular Weight333.51 g/mol
Exact Mass332.00
IUPAC Name1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride
SMILESCOCCC1=CCC(C(C)(C)C)=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C12H19O.3ClH.Ti/c1-12(2,3)11-6-5-10(9-11)7-8-13-4;;;;/h5H,6-8H2,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyDSDJOFCYUNYXBB-UHFFFAOYSA-K
XLogP-5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.51
LogP ≤ 5-5.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride 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 1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride?
The IUPAC name of 1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride (CID 173140639) is 1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride.
What is the SMILES notation for 1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride?
The canonical SMILES for 1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride is COCCC1=CCC(C(C)(C)C)=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride?
The InChIKey is DSDJOFCYUNYXBB-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H19O.3ClH.Ti/c1-12(2,3)11-6-5-10(9-11)7-8-13-4;;;;/h5H,6-8H2,1-4H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride?
1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride has a molecular weight of 333.51 g/mol, XLogP of -5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride is sourced from PubChem (CID 173140639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).