[cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride

C14H15Cl2OTi — CID 87976242

IUPAC[cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride
SMILESCCOC(C1=[C-]CC=C1)c1ccccc1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C14H15O.2ClH.Ti/c1-2-15-14(13-10-6-7-11-13)12-8-4-3-5-9-12;;;/h3-6,8-10,14H,2,7H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyWUEBHDFKUWIJMD-UHFFFAOYSA-L
MW318.05 g/mol
LogP-2.54
Rot. Bonds4

About [cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride

[cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride (PubChem CID 87976242) has the molecular formula C14H15Cl2OTi and a molecular weight of 318.05 g/mol. Its IUPAC name is [cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride.

Molecular Properties

Compound Name[cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride
PubChem CID87976242
Molecular FormulaC14H15Cl2OTi
Molecular Weight318.05 g/mol
Exact Mass317.00
IUPAC Name[cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride
SMILESCCOC(C1=[C-]CC=C1)c1ccccc1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C14H15O.2ClH.Ti/c1-2-15-14(13-10-6-7-11-13)12-8-4-3-5-9-12;;;/h3-6,8-10,14H,2,7H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyWUEBHDFKUWIJMD-UHFFFAOYSA-L
XLogP-2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.05
LogP ≤ 5-2.54
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 [cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride?
The IUPAC name of [cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride (CID 87976242) is [cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride.
What is the SMILES notation for [cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride?
The canonical SMILES for [cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride is CCOC(C1=[C-]CC=C1)c1ccccc1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of [cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride?
The InChIKey is WUEBHDFKUWIJMD-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H15O.2ClH.Ti/c1-2-15-14(13-10-6-7-11-13)12-8-4-3-5-9-12;;;/h3-6,8-10,14H,2,7H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of [cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride?
[cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride has a molecular weight of 318.05 g/mol, XLogP of -2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopenta-1,4-dien-1-yl(ethoxy)methyl]benzene;titanium(3+);dichloride is sourced from PubChem (CID 87976242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).