cyclohexyl butanoate;2-ethylhexanoic acid;zinc

C18H34O4Zn2 — CID 175558341

IUPACcyclohexyl butanoate;2-ethylhexanoic acid;zinc
SMILESCCCC(=O)OC1CCCCC1.CCCCC(CC)C(=O)O.[Zn].[Zn]
InChIInChI=1S/C10H18O2.C8H16O2.2Zn/c1-2-6-10(11)12-9-7-4-3-5-8-9;1-3-5-6-7(4-2)8(9)10;;/h9H,2-8H2,1H3;7H,3-6H2,1-2H3,(H,9,10);;
InChIKeyCPJQADWBAXAFEV-UHFFFAOYSA-N
MW445.25 g/mol
LogP4.94
Rot. Bonds8

About cyclohexyl butanoate;2-ethylhexanoic acid;zinc

cyclohexyl butanoate;2-ethylhexanoic acid;zinc (PubChem CID 175558341) has the molecular formula C18H34O4Zn2 and a molecular weight of 445.25 g/mol. Its IUPAC name is cyclohexyl butanoate;2-ethylhexanoic acid;zinc.

Molecular Properties

Compound Namecyclohexyl butanoate;2-ethylhexanoic acid;zinc
PubChem CID175558341
Molecular FormulaC18H34O4Zn2
Molecular Weight445.25 g/mol
Exact Mass442.10
IUPAC Namecyclohexyl butanoate;2-ethylhexanoic acid;zinc
SMILESCCCC(=O)OC1CCCCC1.CCCCC(CC)C(=O)O.[Zn].[Zn]
InChIInChI=1S/C10H18O2.C8H16O2.2Zn/c1-2-6-10(11)12-9-7-4-3-5-8-9;1-3-5-6-7(4-2)8(9)10;;/h9H,2-8H2,1H3;7H,3-6H2,1-2H3,(H,9,10);;
InChIKeyCPJQADWBAXAFEV-UHFFFAOYSA-N
XLogP4.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

copper;cyclohexyl butanoate
CID 67654151
magnesium;cyclohexyl butanoate;hydride
CID 174620917
potassium;cyclohexyl butanoate;hydride
CID 174359508
strontium;cyclohexyl butanoate;hydride
CID 173148532
cyclohexane;2-ethylhexanoic acid;nickel
CID 174366727
2-ethylhexanoic acid;hexadecane
CID 174408772
3-cyclohexyloxycarbonylheptanoic acid
CID 175582119
1-cycloheptyloxy-3-ethylheptan-2-one
CID 134575358
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
bis(2-ethylhexanoic acid);manganese
CID 173402583
2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748

Frequently Asked Questions

What is the IUPAC name of cyclohexyl butanoate;2-ethylhexanoic acid;zinc?
The IUPAC name of cyclohexyl butanoate;2-ethylhexanoic acid;zinc (CID 175558341) is cyclohexyl butanoate;2-ethylhexanoic acid;zinc.
What is the SMILES notation for cyclohexyl butanoate;2-ethylhexanoic acid;zinc?
The canonical SMILES for cyclohexyl butanoate;2-ethylhexanoic acid;zinc is CCCC(=O)OC1CCCCC1.CCCCC(CC)C(=O)O.[Zn].[Zn].
What is the InChIKey of cyclohexyl butanoate;2-ethylhexanoic acid;zinc?
The InChIKey is CPJQADWBAXAFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C8H16O2.2Zn/c1-2-6-10(11)12-9-7-4-3-5-8-9;1-3-5-6-7(4-2)8(9)10;;/h9H,2-8H2,1H3;7H,3-6H2,1-2H3,(H,9,10);;.
What are the key properties of cyclohexyl butanoate;2-ethylhexanoic acid;zinc?
cyclohexyl butanoate;2-ethylhexanoic acid;zinc has a molecular weight of 445.25 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl butanoate;2-ethylhexanoic acid;zinc is sourced from PubChem (CID 175558341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).