butanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene

C20H32O6Ti — CID 160679499

IUPACbutanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene
SMILESCCCC(=O)[O-].CCCC(=O)[O-].CCCC(=O)[O-].Cc1cc[c-](C)c1C.[Ti+4]
InChIInChI=1S/C8H11.3C4H8O2.Ti/c1-6-4-5-7(2)8(6)3;3*1-2-3-4(5)6;/h4-5H,1-3H3;3*2-3H2,1H3,(H,5,6);/q-1;;;;+4/p-3
InChIKeyOROMSCWNPSICKU-UHFFFAOYSA-K
MW416.34 g/mol
LogP0.94
Rot. Bonds6

About butanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene

butanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene (PubChem CID 160679499) has the molecular formula C20H32O6Ti and a molecular weight of 416.34 g/mol. Its IUPAC name is butanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene.

Molecular Properties

Compound Namebutanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene
PubChem CID160679499
Molecular FormulaC20H32O6Ti
Molecular Weight416.34 g/mol
Exact Mass416.17
IUPAC Namebutanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene
SMILESCCCC(=O)[O-].CCCC(=O)[O-].CCCC(=O)[O-].Cc1cc[c-](C)c1C.[Ti+4]
InChIInChI=1S/C8H11.3C4H8O2.Ti/c1-6-4-5-7(2)8(6)3;3*1-2-3-4(5)6;/h4-5H,1-3H3;3*2-3H2,1H3,(H,5,6);/q-1;;;;+4/p-3
InChIKeyOROMSCWNPSICKU-UHFFFAOYSA-K
XLogP0.94
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 butanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene?
The IUPAC name of butanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene (CID 160679499) is butanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene.
What is the SMILES notation for butanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene?
The canonical SMILES for butanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene is CCCC(=O)[O-].CCCC(=O)[O-].CCCC(=O)[O-].Cc1cc[c-](C)c1C.[Ti+4].
What is the InChIKey of butanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene?
The InChIKey is OROMSCWNPSICKU-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H11.3C4H8O2.Ti/c1-6-4-5-7(2)8(6)3;3*1-2-3-4(5)6;/h4-5H,1-3H3;3*2-3H2,1H3,(H,5,6);/q-1;;;;+4/p-3.
What are the key properties of butanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene?
butanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene has a molecular weight of 416.34 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;titanium(4+);1,2,5-trimethylcyclopenta-1,3-diene is sourced from PubChem (CID 160679499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).