tributylstannyl octanoate

C20H42O2Sn — CID 16683987

IUPACtributylstannyl octanoate
SMILESCCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C8H16O2.3C4H9.Sn/c1-2-3-4-5-6-7-8(9)10;3*1-3-4-2;/h2-7H2,1H3,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyIDROVICGMCMYRR-UHFFFAOYSA-M
MW433.27 g/mol
LogP7.24
Rot. Bonds16

About tributylstannyl octanoate

tributylstannyl octanoate (PubChem CID 16683987) has the molecular formula C20H42O2Sn and a molecular weight of 433.27 g/mol. Its IUPAC name is tributylstannyl octanoate.

Molecular Properties

Compound Nametributylstannyl octanoate
PubChem CID16683987
Molecular FormulaC20H42O2Sn
Molecular Weight433.27 g/mol
Exact Mass434.22
IUPAC Nametributylstannyl octanoate
SMILESCCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C8H16O2.3C4H9.Sn/c1-2-3-4-5-6-7-8(9)10;3*1-3-4-2;/h2-7H2,1H3,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyIDROVICGMCMYRR-UHFFFAOYSA-M
XLogP7.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.27
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tributylstannyl dodecanoate
CID 16683295
tributylstannyl (Z)-octadec-9-enoate
CID 16684076
[dibutyl-[dibutyl-[dibutyl(octanoyloxy)stannyl]oxystannyl]oxystannyl] octanoate
CID 23071227
[di(dodecanoyloxy)-hexylstannyl] dodecanoate
CID 141110881
[dodecanoyloxy(dihexyl)stannyl] dodecanoate
CID 16685116
[dodecanoyloxy(didodecyl)stannyl] dodecanoate
CID 16684517
trimethylstannyl octadecanoate
CID 16685791
[di(heptanoyloxy)-methylstannyl] heptanoate
CID 139676625
[diethyl(tetradecanoyloxy)stannyl] tetradecanoate
CID 140944868
[octyl-di(pentanoyloxy)stannyl] pentanoate
CID 71337905
[dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate
CID 71441902
dodecanoyl dodecanoate;ethanol
CID 157135932

Frequently Asked Questions

What is the IUPAC name of tributylstannyl octanoate?
The IUPAC name of tributylstannyl octanoate (CID 16683987) is tributylstannyl octanoate.
What is the SMILES notation for tributylstannyl octanoate?
The canonical SMILES for tributylstannyl octanoate is CCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of tributylstannyl octanoate?
The InChIKey is IDROVICGMCMYRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O2.3C4H9.Sn/c1-2-3-4-5-6-7-8(9)10;3*1-3-4-2;/h2-7H2,1H3,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1.
What are the key properties of tributylstannyl octanoate?
tributylstannyl octanoate has a molecular weight of 433.27 g/mol, XLogP of 7.24, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributylstannyl octanoate is sourced from PubChem (CID 16683987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).