bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+)

C26H48O4Sn — CID 57373239

IUPACbis(octane);bis(4-oxopent-2-en-2-olate);tin(4+)
SMILESCC(=O)C=C(C)[O-].CC(=O)C=C(C)[O-].[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Sn+4]
InChIInChI=1S/2C8H17.2C5H8O2.Sn/c2*1-3-5-7-8-6-4-2;2*1-4(6)3-5(2)7;/h2*1,3-8H2,2H3;2*3,6H,1-2H3;/q2*-1;;;+4/p-2
InChIKeyMCXJBHLXVGZRSZ-UHFFFAOYSA-L
MW543.38 g/mol
LogP5.66
Rot. Bonds12

About bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+)

bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+) (PubChem CID 57373239) has the molecular formula C26H48O4Sn and a molecular weight of 543.38 g/mol. Its IUPAC name is bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+).

Molecular Properties

Compound Namebis(octane);bis(4-oxopent-2-en-2-olate);tin(4+)
PubChem CID57373239
Molecular FormulaC26H48O4Sn
Molecular Weight543.38 g/mol
Exact Mass544.26
IUPAC Namebis(octane);bis(4-oxopent-2-en-2-olate);tin(4+)
SMILESCC(=O)C=C(C)[O-].CC(=O)C=C(C)[O-].[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Sn+4]
InChIInChI=1S/2C8H17.2C5H8O2.Sn/c2*1-3-5-7-8-6-4-2;2*1-4(6)3-5(2)7;/h2*1,3-8H2,2H3;2*3,6H,1-2H3;/q2*-1;;;+4/p-2
InChIKeyMCXJBHLXVGZRSZ-UHFFFAOYSA-L
XLogP5.66
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.38
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+)
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acetate;pentadecane;titanium(2+)
CID 175720052
tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium
CID 22465947
lanthanum(3+);tris((E)-4-oxopent-2-en-2-olate)
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trisodium;butanedioate;dodecane
CID 160502999
zinc;dibutyltin(2+);(Z)-4-oxopent-2-en-2-olate
CID 19794979
zinc;pentadecane;prop-1-en-2-olate
CID 175933455
(E)-but-2-enedioic acid;gold(1+);octadecane
CID 162691149
acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+)
CID 173442142
bis((Z)-4-oxopent-2-en-2-olate);platinum(2+)
CID 5483736
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CID 14455610

Frequently Asked Questions

What is the IUPAC name of bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+)?
The IUPAC name of bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+) (CID 57373239) is bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+).
What is the SMILES notation for bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+)?
The canonical SMILES for bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+) is CC(=O)C=C(C)[O-].CC(=O)C=C(C)[O-].[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Sn+4].
What is the InChIKey of bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+)?
The InChIKey is MCXJBHLXVGZRSZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H17.2C5H8O2.Sn/c2*1-3-5-7-8-6-4-2;2*1-4(6)3-5(2)7;/h2*1,3-8H2,2H3;2*3,6H,1-2H3;/q2*-1;;;+4/p-2.
What are the key properties of bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+)?
bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+) has a molecular weight of 543.38 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+) is sourced from PubChem (CID 57373239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).