zinc bis(2-cyclohexylbutanoate)

C20H34O4Zn — CID 21124846

IUPACzinc bis(2-cyclohexylbutanoate)
SMILESCCC(C(=O)[O-])C1CCCCC1.CCC(C(=O)[O-])C1CCCCC1.[Zn+2]
InChIInChI=1S/2C10H18O2.Zn/c2*1-2-9(10(11)12)8-6-4-3-5-7-8;/h2*8-9H,2-7H2,1H3,(H,11,12);/q;;+2/p-2
InChIKeyISRWFKSQBODLGH-UHFFFAOYSA-L
MW403.88 g/mol
LogP2.68
Rot. Bonds6

About zinc bis(2-cyclohexylbutanoate)

zinc bis(2-cyclohexylbutanoate) (PubChem CID 21124846) has the molecular formula C20H34O4Zn and a molecular weight of 403.88 g/mol. Its IUPAC name is zinc bis(2-cyclohexylbutanoate).

Molecular Properties

Compound Namezinc bis(2-cyclohexylbutanoate)
PubChem CID21124846
Molecular FormulaC20H34O4Zn
Molecular Weight403.88 g/mol
Exact Mass402.17
IUPAC Namezinc bis(2-cyclohexylbutanoate)
SMILESCCC(C(=O)[O-])C1CCCCC1.CCC(C(=O)[O-])C1CCCCC1.[Zn+2]
InChIInChI=1S/2C10H18O2.Zn/c2*1-2-9(10(11)12)8-6-4-3-5-7-8;/h2*8-9H,2-7H2,1H3,(H,11,12);/q;;+2/p-2
InChIKeyISRWFKSQBODLGH-UHFFFAOYSA-L
XLogP2.68
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc bis(2-cyclohexylbutanoate)?
The IUPAC name of zinc bis(2-cyclohexylbutanoate) (CID 21124846) is zinc bis(2-cyclohexylbutanoate).
What is the SMILES notation for zinc bis(2-cyclohexylbutanoate)?
The canonical SMILES for zinc bis(2-cyclohexylbutanoate) is CCC(C(=O)[O-])C1CCCCC1.CCC(C(=O)[O-])C1CCCCC1.[Zn+2].
What is the InChIKey of zinc bis(2-cyclohexylbutanoate)?
The InChIKey is ISRWFKSQBODLGH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H18O2.Zn/c2*1-2-9(10(11)12)8-6-4-3-5-7-8;/h2*8-9H,2-7H2,1H3,(H,11,12);/q;;+2/p-2.
What are the key properties of zinc bis(2-cyclohexylbutanoate)?
zinc bis(2-cyclohexylbutanoate) has a molecular weight of 403.88 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-cyclohexylbutanoate) is sourced from PubChem (CID 21124846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).