bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate)

C44H83BiO10Zn — CID 173076420

IUPACbismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate)
SMILESCC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Bi+3].[Zn+2]
InChIInChI=1S/2C10H20O2.3C8H16O2.Bi.Zn/c2*1-10(2,3)8-6-4-5-7-9(11)12;3*1-3-5-6-7(4-2)8(9)10;;/h2*4-8H2,1-3H3,(H,11,12);3*7H,3-6H2,1-2H3,(H,9,10);;/q;;;;;+3;+2/p-5
InChIKeyPJNFEKYRGHTXCD-UHFFFAOYSA-I
MW1046.51 g/mol
LogP5.94
Rot. Bonds25

About bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate)

bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate) (PubChem CID 173076420) has the molecular formula C44H83BiO10Zn and a molecular weight of 1046.51 g/mol. Its IUPAC name is bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate).

Molecular Properties

Compound Namebismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate)
PubChem CID173076420
Molecular FormulaC44H83BiO10Zn
Molecular Weight1046.51 g/mol
Exact Mass1044.51
IUPAC Namebismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate)
SMILESCC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Bi+3].[Zn+2]
InChIInChI=1S/2C10H20O2.3C8H16O2.Bi.Zn/c2*1-10(2,3)8-6-4-5-7-9(11)12;3*1-3-5-6-7(4-2)8(9)10;;/h2*4-8H2,1-3H3,(H,11,12);3*7H,3-6H2,1-2H3,(H,9,10);;/q;;;;;+3;+2/p-5
InChIKeyPJNFEKYRGHTXCD-UHFFFAOYSA-I
XLogP5.94
TPSA200.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.51
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 21474875
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7,7-dimethyloctanoate
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2-ethylhexanoate;bis(nickel(2+));acetate
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CID 22506300
gallium 2-ethylhexanoate
CID 21118224
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CID 22315822
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CID 19602338

Frequently Asked Questions

What is the IUPAC name of bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate)?
The IUPAC name of bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate) (CID 173076420) is bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate).
What is the SMILES notation for bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate)?
The canonical SMILES for bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate) is CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Bi+3].[Zn+2].
What is the InChIKey of bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate)?
The InChIKey is PJNFEKYRGHTXCD-UHFFFAOYSA-I. The full InChI is InChI=1S/2C10H20O2.3C8H16O2.Bi.Zn/c2*1-10(2,3)8-6-4-5-7-9(11)12;3*1-3-5-6-7(4-2)8(9)10;;/h2*4-8H2,1-3H3,(H,11,12);3*7H,3-6H2,1-2H3,(H,9,10);;/q;;;;;+3;+2/p-5.
What are the key properties of bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate)?
bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate) has a molecular weight of 1046.51 g/mol, XLogP of 5.94, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate) is sourced from PubChem (CID 173076420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).