ethyl hexanoate;zirconium(2+)

C8H16O2Zr+2 — CID 161370000

IUPACethyl hexanoate;zirconium(2+)
SMILESCCCCCC(=O)OCC.[Zr+2]
InChIInChI=1S/C8H16O2.Zr/c1-3-5-6-7-8(9)10-4-2;/h3-7H2,1-2H3;/q;+2
InChIKeyVQIJIXBWTSYWFY-UHFFFAOYSA-N
MW235.44 g/mol
LogP2.13
Rot. Bonds5

About ethyl hexanoate;zirconium(2+)

ethyl hexanoate;zirconium(2+) (PubChem CID 161370000) has the molecular formula C8H16O2Zr+2 and a molecular weight of 235.44 g/mol. Its IUPAC name is ethyl hexanoate;zirconium(2+).

Molecular Properties

Compound Nameethyl hexanoate;zirconium(2+)
PubChem CID161370000
Molecular FormulaC8H16O2Zr+2
Molecular Weight235.44 g/mol
Exact Mass234.02
IUPAC Nameethyl hexanoate;zirconium(2+)
SMILESCCCCCC(=O)OCC.[Zr+2]
InChIInChI=1S/C8H16O2.Zr/c1-3-5-6-7-8(9)10-4-2;/h3-7H2,1-2H3;/q;+2
InChIKeyVQIJIXBWTSYWFY-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl tetradecanoate
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ethyl hexanoate;titanium
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CID 87572227
CID 87572227
ethyl hexanoate;gadolinium
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ethyl hexanoate;gallane
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ethyl undecanoate
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ethyl hexanoate;rhodium
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ethyl decanoate;methanol
CID 161391102

Frequently Asked Questions

What is the IUPAC name of ethyl hexanoate;zirconium(2+)?
The IUPAC name of ethyl hexanoate;zirconium(2+) (CID 161370000) is ethyl hexanoate;zirconium(2+).
What is the SMILES notation for ethyl hexanoate;zirconium(2+)?
The canonical SMILES for ethyl hexanoate;zirconium(2+) is CCCCCC(=O)OCC.[Zr+2].
What is the InChIKey of ethyl hexanoate;zirconium(2+)?
The InChIKey is VQIJIXBWTSYWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.Zr/c1-3-5-6-7-8(9)10-4-2;/h3-7H2,1-2H3;/q;+2.
What are the key properties of ethyl hexanoate;zirconium(2+)?
ethyl hexanoate;zirconium(2+) has a molecular weight of 235.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hexanoate;zirconium(2+) is sourced from PubChem (CID 161370000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).