tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)

C88H172O12Zr — CID 160561053

IUPACtetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)
SMILESCCCCOC(CCCCCCCCCCCCCC(C)C)C(=O)[O-].CCCCOC(CCCCCCCCCCCCCC(C)C)C(=O)[O-].CCCCOC(CCCCCCCCCCCCCC(C)C)C(=O)[O-].CCCCOC(CCCCCCCCCCCCCC(C)C)C(=O)[O-].[Zr+4]
InChIInChI=1S/4C22H44O3.Zr/c4*1-4-5-19-25-21(22(23)24)18-16-14-12-10-8-6-7-9-11-13-15-17-20(2)3;/h4*20-21H,4-19H2,1-3H3,(H,23,24);/q;;;;+4/p-4
InChIKeyQZHTVGBYPWUICL-UHFFFAOYSA-J
MW1513.56 g/mol
LogP22.59
Rot. Bonds76

About tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)

tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+) (PubChem CID 160561053) has the molecular formula C88H172O12Zr and a molecular weight of 1513.56 g/mol. Its IUPAC name is tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+).

Molecular Properties

Compound Nametetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)
PubChem CID160561053
Molecular FormulaC88H172O12Zr
Molecular Weight1513.56 g/mol
Exact Mass1511.19
IUPAC Nametetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)
SMILESCCCCOC(CCCCCCCCCCCCCC(C)C)C(=O)[O-].CCCCOC(CCCCCCCCCCCCCC(C)C)C(=O)[O-].CCCCOC(CCCCCCCCCCCCCC(C)C)C(=O)[O-].CCCCOC(CCCCCCCCCCCCCC(C)C)C(=O)[O-].[Zr+4]
InChIInChI=1S/4C22H44O3.Zr/c4*1-4-5-19-25-21(22(23)24)18-16-14-12-10-8-6-7-9-11-13-15-17-20(2)3;/h4*20-21H,4-19H2,1-3H3,(H,23,24);/q;;;;+4/p-4
InChIKeyQZHTVGBYPWUICL-UHFFFAOYSA-J
XLogP22.59
TPSA197.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds76
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001513.56
LogP ≤ 522.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)?
The IUPAC name of tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+) (CID 160561053) is tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+).
What is the SMILES notation for tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)?
The canonical SMILES for tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+) is CCCCOC(CCCCCCCCCCCCCC(C)C)C(=O)[O-].CCCCOC(CCCCCCCCCCCCCC(C)C)C(=O)[O-].CCCCOC(CCCCCCCCCCCCCC(C)C)C(=O)[O-].CCCCOC(CCCCCCCCCCCCCC(C)C)C(=O)[O-].[Zr+4].
What is the InChIKey of tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)?
The InChIKey is QZHTVGBYPWUICL-UHFFFAOYSA-J. The full InChI is InChI=1S/4C22H44O3.Zr/c4*1-4-5-19-25-21(22(23)24)18-16-14-12-10-8-6-7-9-11-13-15-17-20(2)3;/h4*20-21H,4-19H2,1-3H3,(H,23,24);/q;;;;+4/p-4.
What are the key properties of tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)?
tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+) has a molecular weight of 1513.56 g/mol, XLogP of 22.59, 76 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+) is sourced from PubChem (CID 160561053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).