tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+)

C64H116O20Ti — CID 172997683

IUPACtetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+)
SMILESCCCCOC(OCCCC)C(=O)C(CC)(CC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(CC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(CC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(CC)C(=O)[O-].[Ti+4]
InChIInChI=1S/4C16H30O5.Ti/c4*1-5-9-11-20-14(21-12-10-6-2)13(17)16(7-3,8-4)15(18)19;/h4*14H,5-12H2,1-4H3,(H,18,19);/q;;;;+4/p-4
InChIKeyTZYPRWJPSLQYEU-UHFFFAOYSA-J
MW1253.48 g/mol
LogP8.28
Rot. Bonds52

About tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+)

tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+) (PubChem CID 172997683) has the molecular formula C64H116O20Ti and a molecular weight of 1253.48 g/mol. Its IUPAC name is tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+).

Molecular Properties

Compound Nametetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+)
PubChem CID172997683
Molecular FormulaC64H116O20Ti
Molecular Weight1253.48 g/mol
Exact Mass1252.75
IUPAC Nametetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+)
SMILESCCCCOC(OCCCC)C(=O)C(CC)(CC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(CC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(CC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(CC)C(=O)[O-].[Ti+4]
InChIInChI=1S/4C16H30O5.Ti/c4*1-5-9-11-20-14(21-12-10-6-2)13(17)16(7-3,8-4)15(18)19;/h4*14H,5-12H2,1-4H3,(H,18,19);/q;;;;+4/p-4
InChIKeyTZYPRWJPSLQYEU-UHFFFAOYSA-J
XLogP8.28
TPSA302.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds52
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.48
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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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Related Compounds

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CID 546234
tris(2,2-diethylpropanedioate);iron(6+)
CID 158005810
tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+)
CID 172997638
sodium 2-butoxypropanoate
CID 141029680
bis(2,2,3-tributoxybutanedioate);zirconium(4+)
CID 157401809
1,1-dibutoxypentane-2,4-dione
CID 57169461
butyl 2,2-dipropoxyacetate
CID 139936531
calcium 2,2-didodecylpropanedioate
CID 153423845
dipotassium;2,2-dipentylpropanedioate
CID 139411547
2-acetyl-4,4-dibutoxy-3-oxobutanoic acid
CID 150375391
2-butoxy-2-diethoxyphosphorylacetate
CID 22557681
butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate
CID 18694759

Frequently Asked Questions

What is the IUPAC name of tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+)?
The IUPAC name of tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+) (CID 172997683) is tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+).
What is the SMILES notation for tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+)?
The canonical SMILES for tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+) is CCCCOC(OCCCC)C(=O)C(CC)(CC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(CC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(CC)C(=O)[O-].CCCCOC(OCCCC)C(=O)C(CC)(CC)C(=O)[O-].[Ti+4].
What is the InChIKey of tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+)?
The InChIKey is TZYPRWJPSLQYEU-UHFFFAOYSA-J. The full InChI is InChI=1S/4C16H30O5.Ti/c4*1-5-9-11-20-14(21-12-10-6-2)13(17)16(7-3,8-4)15(18)19;/h4*14H,5-12H2,1-4H3,(H,18,19);/q;;;;+4/p-4.
What are the key properties of tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+)?
tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+) has a molecular weight of 1253.48 g/mol, XLogP of 8.28, 52 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+) is sourced from PubChem (CID 172997683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).