titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate)

C72H132O24Ti — CID 22102127

IUPACtitanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate)
SMILESCCCCOC(OCCCC)C(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(OCCCC)C(=O)[O-].[Ti+4]
InChIInChI=1S/4C18H34O6.Ti/c4*1-5-9-12-22-16(23-13-10-6-2)15(19)18(8-4,17(20)21)24-14-11-7-3;/h4*16H,5-14H2,1-4H3,(H,20,21);/q;;;;+4/p-4
InChIKeyKTHLLCMANFVFSE-UHFFFAOYSA-J
MW1429.69 g/mol
LogP8.92
Rot. Bonds64

About titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate)

titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate) (PubChem CID 22102127) has the molecular formula C72H132O24Ti and a molecular weight of 1429.69 g/mol. Its IUPAC name is titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate).

Molecular Properties

Compound Nametitanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate)
PubChem CID22102127
Molecular FormulaC72H132O24Ti
Molecular Weight1429.69 g/mol
Exact Mass1428.86
IUPAC Nametitanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate)
SMILESCCCCOC(OCCCC)C(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(OCCCC)C(=O)[O-].[Ti+4]
InChIInChI=1S/4C18H34O6.Ti/c4*1-5-9-12-22-16(23-13-10-6-2)15(19)18(8-4,17(20)21)24-14-11-7-3;/h4*16H,5-14H2,1-4H3,(H,20,21);/q;;;;+4/p-4
InChIKeyKTHLLCMANFVFSE-UHFFFAOYSA-J
XLogP8.92
TPSA339.56 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds64
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.69
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate)?
The IUPAC name of titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate) (CID 22102127) is titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate).
What is the SMILES notation for titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate)?
The canonical SMILES for titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate) is CCCCOC(OCCCC)C(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(OCCCC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(OCCCC)C(=O)[O-].[Ti+4].
What is the InChIKey of titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate)?
The InChIKey is KTHLLCMANFVFSE-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H34O6.Ti/c4*1-5-9-12-22-16(23-13-10-6-2)15(19)18(8-4,17(20)21)24-14-11-7-3;/h4*16H,5-14H2,1-4H3,(H,20,21);/q;;;;+4/p-4.
What are the key properties of titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate)?
titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate) has a molecular weight of 1429.69 g/mol, XLogP of 8.92, 64 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for titanium(4+);tetrakis(2,4,4-tributoxy-2-ethyl-3-oxobutanoate) is sourced from PubChem (CID 22102127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).