cyclopenta-1,3-diene;ethanolate;titanium(4+);chloride

C9H15ClO2Ti — CID 23102953

IUPACcyclopenta-1,3-diene;ethanolate;titanium(4+);chloride
SMILESCC[O-].CC[O-].[C-]1=CC=CC1.[Cl-].[Ti+4]
InChIInChI=1S/C5H5.2C2H5O.ClH.Ti/c1-2-4-5-3-1;2*1-2-3;;/h1-3H,4H2;2*2H2,1H3;1H;/q3*-1;;+4/p-1
InChIKeyXSJJNZDHPLUJDJ-UHFFFAOYSA-M
MW238.54 g/mol
LogP-2.96
Rot. Bonds

About cyclopenta-1,3-diene;ethanolate;titanium(4+);chloride

cyclopenta-1,3-diene;ethanolate;titanium(4+);chloride (PubChem CID 23102953) has the molecular formula C9H15ClO2Ti and a molecular weight of 238.54 g/mol. Its IUPAC name is cyclopenta-1,3-diene;ethanolate;titanium(4+);chloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;ethanolate;titanium(4+);chloride
PubChem CID23102953
Molecular FormulaC9H15ClO2Ti
Molecular Weight238.54 g/mol
Exact Mass238.02
IUPAC Namecyclopenta-1,3-diene;ethanolate;titanium(4+);chloride
SMILESCC[O-].CC[O-].[C-]1=CC=CC1.[Cl-].[Ti+4]
InChIInChI=1S/C5H5.2C2H5O.ClH.Ti/c1-2-4-5-3-1;2*1-2-3;;/h1-3H,4H2;2*2H2,1H3;1H;/q3*-1;;+4/p-1
InChIKeyXSJJNZDHPLUJDJ-UHFFFAOYSA-M
XLogP-2.96
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.54
LogP ≤ 5-2.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cyclopenta-1,3-diene;ethanolate;titanium(4+);chloride?
The IUPAC name of cyclopenta-1,3-diene;ethanolate;titanium(4+);chloride (CID 23102953) is cyclopenta-1,3-diene;ethanolate;titanium(4+);chloride.
What is the SMILES notation for cyclopenta-1,3-diene;ethanolate;titanium(4+);chloride?
The canonical SMILES for cyclopenta-1,3-diene;ethanolate;titanium(4+);chloride is CC[O-].CC[O-].[C-]1=CC=CC1.[Cl-].[Ti+4].
What is the InChIKey of cyclopenta-1,3-diene;ethanolate;titanium(4+);chloride?
The InChIKey is XSJJNZDHPLUJDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5.2C2H5O.ClH.Ti/c1-2-4-5-3-1;2*1-2-3;;/h1-3H,4H2;2*2H2,1H3;1H;/q3*-1;;+4/p-1.
What are the key properties of cyclopenta-1,3-diene;ethanolate;titanium(4+);chloride?
cyclopenta-1,3-diene;ethanolate;titanium(4+);chloride has a molecular weight of 238.54 g/mol, XLogP of -2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;ethanolate;titanium(4+);chloride is sourced from PubChem (CID 23102953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).