[(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate

C28H48O8Sn — CID 140505069

IUPAC[(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate
SMILESCCCCCCCC[Sn](CCCCCCCC)(OC(=O)C(C(C)=O)C(C)=O)OC(=O)C(C(C)=O)C(C)=O
InChIInChI=1S/2C8H17.2C6H8O4.Sn/c2*1-3-5-7-8-6-4-2;2*1-3(7)5(4(2)8)6(9)10;/h2*1,3-8H2,2H3;2*5H,1-2H3,(H,9,10);/q;;;;+2/p-2
InChIKeyXSPNPOXNQOACCK-UHFFFAOYSA-L
MW631.40 g/mol
LogP5.82
Rot. Bonds22

About [(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate

[(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate (PubChem CID 140505069) has the molecular formula C28H48O8Sn and a molecular weight of 631.40 g/mol. Its IUPAC name is [(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate.

Molecular Properties

Compound Name[(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate
PubChem CID140505069
Molecular FormulaC28H48O8Sn
Molecular Weight631.40 g/mol
Exact Mass632.24
IUPAC Name[(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate
SMILESCCCCCCCC[Sn](CCCCCCCC)(OC(=O)C(C(C)=O)C(C)=O)OC(=O)C(C(C)=O)C(C)=O
InChIInChI=1S/2C8H17.2C6H8O4.Sn/c2*1-3-5-7-8-6-4-2;2*1-3(7)5(4(2)8)6(9)10;/h2*1,3-8H2,2H3;2*5H,1-2H3,(H,9,10);/q;;;;+2/p-2
InChIKeyXSPNPOXNQOACCK-UHFFFAOYSA-L
XLogP5.82
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.40
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate
CID 139785524
[dodecanoyloxy(dihexyl)stannyl] dodecanoate
CID 16685116
[dodecanoyloxy(didodecyl)stannyl] dodecanoate
CID 16684517
[[[acetyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] acetate
CID 23071225
butyl 2-acetyl-3-oxobutanoate
CID 4571459
[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139785475
[2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate
CID 139673411
[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
CID 139680475
4-O-[[(Z)-4-octadecoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-octadecyl (Z)-but-2-enedioate
CID 16684498
[didodecyl(3-oxopentanoyloxy)stannyl] 3-oxopentanoate
CID 139889435
[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate
CID 139668477
[(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate
CID 139785507

Frequently Asked Questions

What is the IUPAC name of [(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate?
The IUPAC name of [(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate (CID 140505069) is [(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate.
What is the SMILES notation for [(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate?
The canonical SMILES for [(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate is CCCCCCCC[Sn](CCCCCCCC)(OC(=O)C(C(C)=O)C(C)=O)OC(=O)C(C(C)=O)C(C)=O.
What is the InChIKey of [(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate?
The InChIKey is XSPNPOXNQOACCK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H17.2C6H8O4.Sn/c2*1-3-5-7-8-6-4-2;2*1-3(7)5(4(2)8)6(9)10;/h2*1,3-8H2,2H3;2*5H,1-2H3,(H,9,10);/q;;;;+2/p-2.
What are the key properties of [(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate?
[(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate has a molecular weight of 631.40 g/mol, XLogP of 5.82, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate is sourced from PubChem (CID 140505069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).