2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+)

C25H42O3Ti — CID 19693628

IUPAC2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+)
SMILESC=CCC(C)(C)[O-].C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].CCC1=[C-]CC=C1.[Ti+4]
InChIInChI=1S/C7H9.3C6H11O.Ti/c1-2-7-5-3-4-6-7;3*1-4-5-6(2,3)7;/h3,5H,2,4H2,1H3;3*4H,1,5H2,2-3H3;/q4*-1;+4
InChIKeyUQPDMXSRFJXYPC-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.19
Rot. Bonds7

About 2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+)

2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+) (PubChem CID 19693628) has the molecular formula C25H42O3Ti and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+).

Molecular Properties

Compound Name2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+)
PubChem CID19693628
Molecular FormulaC25H42O3Ti
Molecular Weight438.48 g/mol
Exact Mass438.26
IUPAC Name2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+)
SMILESC=CCC(C)(C)[O-].C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].CCC1=[C-]CC=C1.[Ti+4]
InChIInChI=1S/C7H9.3C6H11O.Ti/c1-2-7-5-3-4-6-7;3*1-4-5-6(2,3)7;/h3,5H,2,4H2,1H3;3*4H,1,5H2,2-3H3;/q4*-1;+4
InChIKeyUQPDMXSRFJXYPC-UHFFFAOYSA-N
XLogP4.19
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+)?
The IUPAC name of 2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+) (CID 19693628) is 2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+).
What is the SMILES notation for 2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+)?
The canonical SMILES for 2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+) is C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].CCC1=[C-]CC=C1.[Ti+4].
What is the InChIKey of 2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+)?
The InChIKey is UQPDMXSRFJXYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9.3C6H11O.Ti/c1-2-7-5-3-4-6-7;3*1-4-5-6(2,3)7;/h3,5H,2,4H2,1H3;3*4H,1,5H2,2-3H3;/q4*-1;+4.
What are the key properties of 2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+)?
2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+) has a molecular weight of 438.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylcyclopenta-1,3-diene;tris(2-methylpent-4-en-2-olate);titanium(4+) is sourced from PubChem (CID 19693628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).