zinc bis(3-ethylheptanoate)

C18H34O4Zn — CID 159696376

IUPACzinc bis(3-ethylheptanoate)
SMILESCCCCC(CC)CC(=O)[O-].CCCCC(CC)CC(=O)[O-].[Zn+2]
InChIInChI=1S/2C9H18O2.Zn/c2*1-3-5-6-8(4-2)7-9(10)11;/h2*8H,3-7H2,1-2H3,(H,10,11);/q;;+2/p-2
InChIKeyMXBGTUMPYKJTAY-UHFFFAOYSA-L
MW379.86 g/mol
LogP2.68
Rot. Bonds12

About zinc bis(3-ethylheptanoate)

zinc bis(3-ethylheptanoate) (PubChem CID 159696376) has the molecular formula C18H34O4Zn and a molecular weight of 379.86 g/mol. Its IUPAC name is zinc bis(3-ethylheptanoate).

Molecular Properties

Compound Namezinc bis(3-ethylheptanoate)
PubChem CID159696376
Molecular FormulaC18H34O4Zn
Molecular Weight379.86 g/mol
Exact Mass378.17
IUPAC Namezinc bis(3-ethylheptanoate)
SMILESCCCCC(CC)CC(=O)[O-].CCCCC(CC)CC(=O)[O-].[Zn+2]
InChIInChI=1S/2C9H18O2.Zn/c2*1-3-5-6-8(4-2)7-9(10)11;/h2*8H,3-7H2,1-2H3,(H,10,11);/q;;+2/p-2
InChIKeyMXBGTUMPYKJTAY-UHFFFAOYSA-L
XLogP2.68
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
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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Related Compounds

antimony(3+);tris(2-(2-ethylhexylsulfanyl)acetate)
CID 173393859
methyl 4-ethyl-2-oxooctanoate
CID 87175100
tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)
CID 161099104
3-ethylheptaneperoxoic acid
CID 54542102
3-(4-aminobutyl)dodecanoate
CID 21259403
magnesium bis(3-propylhexanoate)
CID 88756226
5-ethyl-2-hydroxy-2-methylnonan-3-one
CID 103446069
azanium 3-(hydroxymethyl)pentanoate
CID 140566748
3-ethyloctanoic acid;neodymium
CID 174650378
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-ethylhexadecanoic acid
CID 14298660
sodium 9-ethyloctadecanoate
CID 23382374

Frequently Asked Questions

What is the IUPAC name of zinc bis(3-ethylheptanoate)?
The IUPAC name of zinc bis(3-ethylheptanoate) (CID 159696376) is zinc bis(3-ethylheptanoate).
What is the SMILES notation for zinc bis(3-ethylheptanoate)?
The canonical SMILES for zinc bis(3-ethylheptanoate) is CCCCC(CC)CC(=O)[O-].CCCCC(CC)CC(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(3-ethylheptanoate)?
The InChIKey is MXBGTUMPYKJTAY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H18O2.Zn/c2*1-3-5-6-8(4-2)7-9(10)11;/h2*8H,3-7H2,1-2H3,(H,10,11);/q;;+2/p-2.
What are the key properties of zinc bis(3-ethylheptanoate)?
zinc bis(3-ethylheptanoate) has a molecular weight of 379.86 g/mol, XLogP of 2.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(3-ethylheptanoate) is sourced from PubChem (CID 159696376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).