3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride

C8H13Cl2Ti- — CID 174394149

IUPAC3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCCC1=[C-]CC(C)=C1.Cl.Cl.[Ti]
InChIInChI=1S/C8H11.2ClH.Ti/c1-3-8-5-4-7(2)6-8;;;/h6H,3-4H2,1-2H3;2*1H;/q-1;;;
InChIKeyANCORTLNXQKOHA-UHFFFAOYSA-N
MW227.96 g/mol
LogP3.32
Rot. Bonds1

About 3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride

3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride (PubChem CID 174394149) has the molecular formula C8H13Cl2Ti- and a molecular weight of 227.96 g/mol. Its IUPAC name is 3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride.

Molecular Properties

Compound Name3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride
PubChem CID174394149
Molecular FormulaC8H13Cl2Ti-
Molecular Weight227.96 g/mol
Exact Mass226.99
IUPAC Name3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCCC1=[C-]CC(C)=C1.Cl.Cl.[Ti]
InChIInChI=1S/C8H11.2ClH.Ti/c1-3-8-5-4-7(2)6-8;;;/h6H,3-4H2,1-2H3;2*1H;/q-1;;;
InChIKeyANCORTLNXQKOHA-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.96
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride?
The IUPAC name of 3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride (CID 174394149) is 3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride.
What is the SMILES notation for 3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride?
The canonical SMILES for 3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride is CCC1=[C-]CC(C)=C1.Cl.Cl.[Ti].
What is the InChIKey of 3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride?
The InChIKey is ANCORTLNXQKOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11.2ClH.Ti/c1-3-8-5-4-7(2)6-8;;;/h6H,3-4H2,1-2H3;2*1H;/q-1;;;.
What are the key properties of 3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride?
3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride has a molecular weight of 227.96 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methylcyclopenta-1,3-diene;titanium;dihydrochloride is sourced from PubChem (CID 174394149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).