tetrakis(7-methyloctanoate);zirconium(4+)

C36H68O8Zr — CID 57346765

IUPACtetrakis(7-methyloctanoate);zirconium(4+)
SMILESCC(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].[Zr+4]
InChIInChI=1S/4C9H18O2.Zr/c4*1-8(2)6-4-3-5-7-9(10)11;/h4*8H,3-7H2,1-2H3,(H,10,11);/q;;;;+4/p-4
InChIKeyUWABLHBSXUVJJG-UHFFFAOYSA-J
MW720.16 g/mol
LogP5.37
Rot. Bonds24

About tetrakis(7-methyloctanoate);zirconium(4+)

tetrakis(7-methyloctanoate);zirconium(4+) (PubChem CID 57346765) has the molecular formula C36H68O8Zr and a molecular weight of 720.16 g/mol. Its IUPAC name is tetrakis(7-methyloctanoate);zirconium(4+).

Molecular Properties

Compound Nametetrakis(7-methyloctanoate);zirconium(4+)
PubChem CID57346765
Molecular FormulaC36H68O8Zr
Molecular Weight720.16 g/mol
Exact Mass718.40
IUPAC Nametetrakis(7-methyloctanoate);zirconium(4+)
SMILESCC(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].[Zr+4]
InChIInChI=1S/4C9H18O2.Zr/c4*1-8(2)6-4-3-5-7-9(10)11;/h4*8H,3-7H2,1-2H3,(H,10,11);/q;;;;+4/p-4
InChIKeyUWABLHBSXUVJJG-UHFFFAOYSA-J
XLogP5.37
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.16
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 44515571
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tris(6-methylheptanoate);terbium(3+)
CID 175061376
mercury(1+);6-methylheptanoate
CID 175025687
antimony(3+);decanoate;bis(6-methylheptanoate)
CID 20517200
sodium 5-methylhexanoate
CID 58914873
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
bis(6-methylheptanoate);nickel(2+);triethylalumane
CID 175103404
7-hydroxyoctanoate
CID 20848985
hexylazanium;16-methylheptadecanoate
CID 154824431
2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate
CID 86734985

Frequently Asked Questions

What is the IUPAC name of tetrakis(7-methyloctanoate);zirconium(4+)?
The IUPAC name of tetrakis(7-methyloctanoate);zirconium(4+) (CID 57346765) is tetrakis(7-methyloctanoate);zirconium(4+).
What is the SMILES notation for tetrakis(7-methyloctanoate);zirconium(4+)?
The canonical SMILES for tetrakis(7-methyloctanoate);zirconium(4+) is CC(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].[Zr+4].
What is the InChIKey of tetrakis(7-methyloctanoate);zirconium(4+)?
The InChIKey is UWABLHBSXUVJJG-UHFFFAOYSA-J. The full InChI is InChI=1S/4C9H18O2.Zr/c4*1-8(2)6-4-3-5-7-9(10)11;/h4*8H,3-7H2,1-2H3,(H,10,11);/q;;;;+4/p-4.
What are the key properties of tetrakis(7-methyloctanoate);zirconium(4+)?
tetrakis(7-methyloctanoate);zirconium(4+) has a molecular weight of 720.16 g/mol, XLogP of 5.37, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(7-methyloctanoate);zirconium(4+) is sourced from PubChem (CID 57346765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).