2-acetyl-3-oxobutanoic acid;dioctyltin

C22H42O4Sn — CID 174495753

IUPAC2-acetyl-3-oxobutanoic acid;dioctyltin
SMILESCC(=O)C(C(C)=O)C(=O)O.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/2C8H17.C6H8O4.Sn/c2*1-3-5-7-8-6-4-2;1-3(7)5(4(2)8)6(9)10;/h2*1,3-8H2,2H3;5H,1-2H3,(H,9,10);
InChIKeyAFRIKCSXKXBWKK-UHFFFAOYSA-N
MW489.29 g/mol
LogP6.11
Rot. Bonds17

About 2-acetyl-3-oxobutanoic acid;dioctyltin

2-acetyl-3-oxobutanoic acid;dioctyltin (PubChem CID 174495753) has the molecular formula C22H42O4Sn and a molecular weight of 489.29 g/mol. Its IUPAC name is 2-acetyl-3-oxobutanoic acid;dioctyltin.

Molecular Properties

Compound Name2-acetyl-3-oxobutanoic acid;dioctyltin
PubChem CID174495753
Molecular FormulaC22H42O4Sn
Molecular Weight489.29 g/mol
Exact Mass490.21
IUPAC Name2-acetyl-3-oxobutanoic acid;dioctyltin
SMILESCC(=O)C(C(C)=O)C(=O)O.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/2C8H17.C6H8O4.Sn/c2*1-3-5-7-8-6-4-2;1-3(7)5(4(2)8)6(9)10;/h2*1,3-8H2,2H3;5H,1-2H3,(H,9,10);
InChIKeyAFRIKCSXKXBWKK-UHFFFAOYSA-N
XLogP6.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.29
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

dioctyltin;3-ethylpentan-2-one
CID 175380783
acetic acid;bis(dibutyltin);hydrate
CID 173025029
didodecyltin;dihydrate
CID 87238842
dibutyltin;2-hydroxyacetic acid
CID 87134972
dibutyltin;tetrakis(dodecanoic acid)
CID 173333361
dioctyltin;8-methyl-2-sulfanylnonanoic acid
CID 161418143
boric acid;di(nonyl)tin
CID 174438027
2-acetyl-3-oxobutanoic acid;hydrate
CID 162326533
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-oxobutanoic acid;dioctyltin?
The IUPAC name of 2-acetyl-3-oxobutanoic acid;dioctyltin (CID 174495753) is 2-acetyl-3-oxobutanoic acid;dioctyltin.
What is the SMILES notation for 2-acetyl-3-oxobutanoic acid;dioctyltin?
The canonical SMILES for 2-acetyl-3-oxobutanoic acid;dioctyltin is CC(=O)C(C(C)=O)C(=O)O.CCCCCCCC[Sn]CCCCCCCC.
What is the InChIKey of 2-acetyl-3-oxobutanoic acid;dioctyltin?
The InChIKey is AFRIKCSXKXBWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17.C6H8O4.Sn/c2*1-3-5-7-8-6-4-2;1-3(7)5(4(2)8)6(9)10;/h2*1,3-8H2,2H3;5H,1-2H3,(H,9,10);.
What are the key properties of 2-acetyl-3-oxobutanoic acid;dioctyltin?
2-acetyl-3-oxobutanoic acid;dioctyltin has a molecular weight of 489.29 g/mol, XLogP of 6.11, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-oxobutanoic acid;dioctyltin is sourced from PubChem (CID 174495753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).