tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+)

C64H116HfO20 — CID 172997638

IUPACtetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+)
SMILESCCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCCC.CCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCCC.CCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCCC.CCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCCC.[Hf+4]
InChIInChI=1S/4C16H30O5.Hf/c4*1-5-9-11-20-13(15(18)19)14(17)16(7-3,8-4)21-12-10-6-2;/h4*13H,5-12H2,1-4H3,(H,18,19);/q;;;;+4/p-4
InChIKeyFOJWVGFSYZPISW-UHFFFAOYSA-J
MW1384.10 g/mol
LogP7.46
Rot. Bonds52

About tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+)

tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+) (PubChem CID 172997638) has the molecular formula C64H116HfO20 and a molecular weight of 1384.10 g/mol. Its IUPAC name is tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+).

Molecular Properties

Compound Nametetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+)
PubChem CID172997638
Molecular FormulaC64H116HfO20
Molecular Weight1384.10 g/mol
Exact Mass1384.75
IUPAC Nametetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+)
SMILESCCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCCC.CCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCCC.CCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCCC.CCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCCC.[Hf+4]
InChIInChI=1S/4C16H30O5.Hf/c4*1-5-9-11-20-13(15(18)19)14(17)16(7-3,8-4)21-12-10-6-2;/h4*13H,5-12H2,1-4H3,(H,18,19);/q;;;;+4/p-4
InChIKeyFOJWVGFSYZPISW-UHFFFAOYSA-J
XLogP7.46
TPSA302.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds52
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001384.10
LogP ≤ 57.46
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'}

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Related Compounds

tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+)
CID 172997724
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CID 174159919
2-butoxy-2-ethyloctadecanoic acid
CID 87089567
bis(2,2,3-tributoxybutanedioate);zirconium(4+)
CID 157401809
sodium 2-butoxypropanoate
CID 141029680
3-butoxy-3-ethyl-2-methylidenepentanoic acid
CID 87115747
tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+)
CID 172997683
ethyl 2-butoxy-3-oxobutanoate
CID 87813852
2-decoxy-2-ethylbutanoic acid
CID 138578040
2-butoxy-2-diethoxyphosphorylacetate
CID 22557681
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
2-butoxy-2-propylpentanoic acid
CID 114989192

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+)?
The IUPAC name of tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+) (CID 172997638) is tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+).
What is the SMILES notation for tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+)?
The canonical SMILES for tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+) is CCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCCC.CCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCCC.CCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCCC.CCCCOC(C(=O)[O-])C(=O)C(CC)(CC)OCCCC.[Hf+4].
What is the InChIKey of tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+)?
The InChIKey is FOJWVGFSYZPISW-UHFFFAOYSA-J. The full InChI is InChI=1S/4C16H30O5.Hf/c4*1-5-9-11-20-13(15(18)19)14(17)16(7-3,8-4)21-12-10-6-2;/h4*13H,5-12H2,1-4H3,(H,18,19);/q;;;;+4/p-4.
What are the key properties of tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+)?
tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+) has a molecular weight of 1384.10 g/mol, XLogP of 7.46, 52 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+) is sourced from PubChem (CID 172997638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).