2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride

C12H22Cl3OTi- — CID 173140637

IUPAC2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride
SMILESCOCCC1=[C-]CC=C1C(C)(C)C.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C12H19O.3ClH.Ti/c1-12(2,3)11-7-5-6-10(11)8-9-13-4;;;;/h7H,5,8-9H2,1-4H3;3*1H;/q-1;;;;
InChIKeyQOEWAUFBTNTMCZ-UHFFFAOYSA-N
MW336.53 g/mol
LogP4.39
Rot. Bonds3

About 2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride

2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride (PubChem CID 173140637) has the molecular formula C12H22Cl3OTi- and a molecular weight of 336.53 g/mol. Its IUPAC name is 2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride.

Molecular Properties

Compound Name2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride
PubChem CID173140637
Molecular FormulaC12H22Cl3OTi-
Molecular Weight336.53 g/mol
Exact Mass335.02
IUPAC Name2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride
SMILESCOCCC1=[C-]CC=C1C(C)(C)C.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C12H19O.3ClH.Ti/c1-12(2,3)11-7-5-6-10(11)8-9-13-4;;;;/h7H,5,8-9H2,1-4H3;3*1H;/q-1;;;;
InChIKeyQOEWAUFBTNTMCZ-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride?
The IUPAC name of 2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride (CID 173140637) is 2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride.
What is the SMILES notation for 2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride?
The canonical SMILES for 2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride is COCCC1=[C-]CC=C1C(C)(C)C.Cl.Cl.Cl.[Ti].
What is the InChIKey of 2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride?
The InChIKey is QOEWAUFBTNTMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O.3ClH.Ti/c1-12(2,3)11-7-5-6-10(11)8-9-13-4;;;;/h7H,5,8-9H2,1-4H3;3*1H;/q-1;;;;.
What are the key properties of 2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride?
2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride has a molecular weight of 336.53 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(2-methoxyethyl)cyclopenta-1,3-diene;titanium;trihydrochloride is sourced from PubChem (CID 173140637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).