tetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+)

C60H108O24Zr — CID 174159919

IUPACtetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+)
SMILESCCCOC(C(=O)[O-])C(=O)C(CC)(OCCC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(OCCC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(OCCC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(OCCC)OCCC.[Zr+4]
InChIInChI=1S/4C15H28O6.Zr/c4*1-5-9-19-12(14(17)18)13(16)15(8-4,20-10-6-2)21-11-7-3;/h4*12H,5-11H2,1-4H3,(H,17,18);/q;;;;+4/p-4
InChIKeyOXUIIQWHCGONHF-UHFFFAOYSA-J
MW1304.72 g/mol
LogP4.24
Rot. Bonds52

About tetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+)

tetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+) (PubChem CID 174159919) has the molecular formula C60H108O24Zr and a molecular weight of 1304.72 g/mol. Its IUPAC name is tetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+).

Molecular Properties

Compound Nametetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+)
PubChem CID174159919
Molecular FormulaC60H108O24Zr
Molecular Weight1304.72 g/mol
Exact Mass1302.63
IUPAC Nametetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+)
SMILESCCCOC(C(=O)[O-])C(=O)C(CC)(OCCC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(OCCC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(OCCC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(OCCC)OCCC.[Zr+4]
InChIInChI=1S/4C15H28O6.Zr/c4*1-5-9-19-12(14(17)18)13(16)15(8-4,20-10-6-2)21-11-7-3;/h4*12H,5-11H2,1-4H3,(H,17,18);/q;;;;+4/p-4
InChIKeyOXUIIQWHCGONHF-UHFFFAOYSA-J
XLogP4.24
TPSA339.56 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds52
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001304.72
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'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

tetrakis(4-ethyl-3-oxo-2,4-dipropoxyhexanoate);titanium(4+)
CID 172997724
tetrakis(2,4-dibutoxy-4-ethyl-3-oxohexanoate);hafnium(4+)
CID 172997638
bis(2,2,3-tributoxybutanedioate);zirconium(4+)
CID 157401809
3-hydroxy-2-propoxypropanoic acid
CID 87915368
3-ethyl-2,3-dipropoxypentane;propane-1,2-diol
CID 158196874
tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+)
CID 172997683
1,1-dipropoxypropyl acetate
CID 141080960
2,2-diethoxyacetate
CID 22600241
2,2-dipropoxyethanone;ethane;yttrium(3+);acetate
CID 159081198
2-hydroxy-2-methyl-4-propoxyoctan-3-one
CID 14791543
sodium 2-butoxypropanoate
CID 141029680
2,3,3,3-tetrafluoro-2-propoxypropanoic acid;hydrochloride
CID 88623979

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+)?
The IUPAC name of tetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+) (CID 174159919) is tetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+).
What is the SMILES notation for tetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+)?
The canonical SMILES for tetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+) is CCCOC(C(=O)[O-])C(=O)C(CC)(OCCC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(OCCC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(OCCC)OCCC.CCCOC(C(=O)[O-])C(=O)C(CC)(OCCC)OCCC.[Zr+4].
What is the InChIKey of tetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+)?
The InChIKey is OXUIIQWHCGONHF-UHFFFAOYSA-J. The full InChI is InChI=1S/4C15H28O6.Zr/c4*1-5-9-19-12(14(17)18)13(16)15(8-4,20-10-6-2)21-11-7-3;/h4*12H,5-11H2,1-4H3,(H,17,18);/q;;;;+4/p-4.
What are the key properties of tetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+)?
tetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+) has a molecular weight of 1304.72 g/mol, XLogP of 4.24, 52 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-oxo-2,4,4-tripropoxyhexanoate);zirconium(4+) is sourced from PubChem (CID 174159919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).