butane-1,4-diol;dibutyltin;dodecanoic acid

C24H52O4Sn — CID 174920142

IUPACbutane-1,4-diol;dibutyltin;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC.OCCCCO
InChIInChI=1S/C12H24O2.C4H10O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-3-1-2-4-6;2*1-3-4-2;/h2-11H2,1H3,(H,13,14);5-6H,1-4H2;2*1,3-4H2,2H3;
InChIKeyLMXAKDCVGOSPPG-UHFFFAOYSA-N
MW523.39 g/mol
LogP6.87
Rot. Bonds19

About butane-1,4-diol;dibutyltin;dodecanoic acid

butane-1,4-diol;dibutyltin;dodecanoic acid (PubChem CID 174920142) has the molecular formula C24H52O4Sn and a molecular weight of 523.39 g/mol. Its IUPAC name is butane-1,4-diol;dibutyltin;dodecanoic acid.

Molecular Properties

Compound Namebutane-1,4-diol;dibutyltin;dodecanoic acid
PubChem CID174920142
Molecular FormulaC24H52O4Sn
Molecular Weight523.39 g/mol
Exact Mass524.29
IUPAC Namebutane-1,4-diol;dibutyltin;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC.OCCCCO
InChIInChI=1S/C12H24O2.C4H10O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-3-1-2-4-6;2*1-3-4-2;/h2-11H2,1H3,(H,13,14);5-6H,1-4H2;2*1,3-4H2,2H3;
InChIKeyLMXAKDCVGOSPPG-UHFFFAOYSA-N
XLogP6.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.39
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 173333361
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CID 175592035
dodecane-1,12-diol;dodecanoic acid
CID 87364102
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
dibutyltin;dodecanoic acid;formic acid
CID 174859966
dipropyltin;dodecanoic acid
CID 157111444
butan-1-ol;octadecanoic acid;zirconium
CID 141168170
butanedioic acid;octadecan-1-ol
CID 174509049
butan-1-ol;decanedioic acid
CID 174423562
butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
tris(decanoic acid);methyl-λ2-stannane
CID 173077159

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;dibutyltin;dodecanoic acid?
The IUPAC name of butane-1,4-diol;dibutyltin;dodecanoic acid (CID 174920142) is butane-1,4-diol;dibutyltin;dodecanoic acid.
What is the SMILES notation for butane-1,4-diol;dibutyltin;dodecanoic acid?
The canonical SMILES for butane-1,4-diol;dibutyltin;dodecanoic acid is CCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC.OCCCCO.
What is the InChIKey of butane-1,4-diol;dibutyltin;dodecanoic acid?
The InChIKey is LMXAKDCVGOSPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C4H10O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-3-1-2-4-6;2*1-3-4-2;/h2-11H2,1H3,(H,13,14);5-6H,1-4H2;2*1,3-4H2,2H3;.
What are the key properties of butane-1,4-diol;dibutyltin;dodecanoic acid?
butane-1,4-diol;dibutyltin;dodecanoic acid has a molecular weight of 523.39 g/mol, XLogP of 6.87, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;dibutyltin;dodecanoic acid is sourced from PubChem (CID 174920142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).