ethanolate;4-ethyl-1H-inden-1-ide;titanium(4+)

C17H26O3Ti — CID 159652722

IUPACethanolate;4-ethyl-1H-inden-1-ide;titanium(4+)
SMILESCC[O-].CC[O-].CC[O-].CCc1cccc2[cH-]ccc12.[Ti+4]
InChIInChI=1S/C11H11.3C2H5O.Ti/c1-2-9-5-3-6-10-7-4-8-11(9)10;3*1-2-3;/h3-8H,2H2,1H3;3*2H2,1H3;/q4*-1;+4
InChIKeyAFBBMSCFLAGOSC-UHFFFAOYSA-N
MW326.26 g/mol
LogP1.22
Rot. Bonds1

About ethanolate;4-ethyl-1H-inden-1-ide;titanium(4+)

ethanolate;4-ethyl-1H-inden-1-ide;titanium(4+) (PubChem CID 159652722) has the molecular formula C17H26O3Ti and a molecular weight of 326.26 g/mol. Its IUPAC name is ethanolate;4-ethyl-1H-inden-1-ide;titanium(4+).

Molecular Properties

Compound Nameethanolate;4-ethyl-1H-inden-1-ide;titanium(4+)
PubChem CID159652722
Molecular FormulaC17H26O3Ti
Molecular Weight326.26 g/mol
Exact Mass326.14
IUPAC Nameethanolate;4-ethyl-1H-inden-1-ide;titanium(4+)
SMILESCC[O-].CC[O-].CC[O-].CCc1cccc2[cH-]ccc12.[Ti+4]
InChIInChI=1S/C11H11.3C2H5O.Ti/c1-2-9-5-3-6-10-7-4-8-11(9)10;3*1-2-3;/h3-8H,2H2,1H3;3*2H2,1H3;/q4*-1;+4
InChIKeyAFBBMSCFLAGOSC-UHFFFAOYSA-N
XLogP1.22
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethanolate;4-ethyl-1H-inden-1-ide;titanium(4+)?
The IUPAC name of ethanolate;4-ethyl-1H-inden-1-ide;titanium(4+) (CID 159652722) is ethanolate;4-ethyl-1H-inden-1-ide;titanium(4+).
What is the SMILES notation for ethanolate;4-ethyl-1H-inden-1-ide;titanium(4+)?
The canonical SMILES for ethanolate;4-ethyl-1H-inden-1-ide;titanium(4+) is CC[O-].CC[O-].CC[O-].CCc1cccc2[cH-]ccc12.[Ti+4].
What is the InChIKey of ethanolate;4-ethyl-1H-inden-1-ide;titanium(4+)?
The InChIKey is AFBBMSCFLAGOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11.3C2H5O.Ti/c1-2-9-5-3-6-10-7-4-8-11(9)10;3*1-2-3;/h3-8H,2H2,1H3;3*2H2,1H3;/q4*-1;+4.
What are the key properties of ethanolate;4-ethyl-1H-inden-1-ide;titanium(4+)?
ethanolate;4-ethyl-1H-inden-1-ide;titanium(4+) has a molecular weight of 326.26 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanolate;4-ethyl-1H-inden-1-ide;titanium(4+) is sourced from PubChem (CID 159652722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).