3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride

C12H19Cl3OTi — CID 173140708

IUPAC3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride
SMILESCOCCC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C12H19O.3ClH.Ti/c1-9-10(2)12(3,4)8-11(9)6-7-13-5;;;;/h6-7H2,1-5H3;3*1H;/q-1;;;;+4/p-3
InChIKeyXVRDVAUTRPARRN-UHFFFAOYSA-K
MW333.51 g/mol
LogP-5.86
Rot. Bonds3

About 3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride

3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride (PubChem CID 173140708) has the molecular formula C12H19Cl3OTi and a molecular weight of 333.51 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride
PubChem CID173140708
Molecular FormulaC12H19Cl3OTi
Molecular Weight333.51 g/mol
Exact Mass332.00
IUPAC Name3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride
SMILESCOCCC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C12H19O.3ClH.Ti/c1-9-10(2)12(3,4)8-11(9)6-7-13-5;;;;/h6-7H2,1-5H3;3*1H;/q-1;;;;+4/p-3
InChIKeyXVRDVAUTRPARRN-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'}

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Related Compounds

(2,3,4,5,5-Pentamethylcyclopenta-1,3-dien-1-yl)methyl hypochlorite;titanium
CID 87659636
5-(Methoxymethyl)-1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 102093940
1-Tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;trichlorotitanium(1+)
CID 145853007
4-(2-Methoxyethyl)-1,2-dimethylcyclopenta-1,3-diene;trichlorotitanium(1+)
CID 145853046
2-Tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride
CID 173140637
1-Tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium(4+);trichloride
CID 173140639
4-(2-Methoxyethyl)-1,2-dimethylcyclopenta-1,3-diene;titanium(4+);trichloride
CID 173140689
3-(2-Methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene
CID 173140709

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride?
The IUPAC name of 3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride (CID 173140708) is 3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride.
What is the SMILES notation for 3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride?
The canonical SMILES for 3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride is COCCC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride?
The InChIKey is XVRDVAUTRPARRN-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H19O.3ClH.Ti/c1-9-10(2)12(3,4)8-11(9)6-7-13-5;;;;/h6-7H2,1-5H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride?
3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-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 3-(2-methoxyethyl)-1,2,5,5-tetramethylcyclopenta-1,3-diene;titanium(4+);trichloride is sourced from PubChem (CID 173140708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).