[[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate

C80H164O6Sn3 — CID 23071239

IUPAC[[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate
SMILESCCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)CCC)O[Sn](CCCCCCCCCCCC)(CCCCCCCCCCCC)O[Sn](CCCCCCCCCCCC)(CCCCCCCCCCCC)OC(=O)CCC
InChIInChI=1S/6C12H25.2C4H8O2.2O.3Sn/c6*1-3-5-7-9-11-12-10-8-6-4-2;2*1-2-3-4(5)6;;;;;/h6*1,3-12H2,2H3;2*2-3H2,1H3,(H,5,6);;;;;/q;;;;;;;;;;;2*+1/p-2
InChIKeyLXYVFCPZDWGFHZ-UHFFFAOYSA-L
MW1578.32 g/mol
LogP29.56
Rot. Bonds76

About [[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate

[[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate (PubChem CID 23071239) has the molecular formula C80H164O6Sn3 and a molecular weight of 1578.32 g/mol. Its IUPAC name is [[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate.

Molecular Properties

Compound Name[[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate
PubChem CID23071239
Molecular FormulaC80H164O6Sn3
Molecular Weight1578.32 g/mol
Exact Mass1580.96
IUPAC Name[[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate
SMILESCCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)CCC)O[Sn](CCCCCCCCCCCC)(CCCCCCCCCCCC)O[Sn](CCCCCCCCCCCC)(CCCCCCCCCCCC)OC(=O)CCC
InChIInChI=1S/6C12H25.2C4H8O2.2O.3Sn/c6*1-3-5-7-9-11-12-10-8-6-4-2;2*1-2-3-4(5)6;;;;;/h6*1,3-12H2,2H3;2*2-3H2,1H3,(H,5,6);;;;;/q;;;;;;;;;;;2*+1/p-2
InChIKeyLXYVFCPZDWGFHZ-UHFFFAOYSA-L
XLogP29.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds76
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001578.32
LogP ≤ 529.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[dibutyl-[dibutyl-[dibutyl(octanoyloxy)stannyl]oxystannyl]oxystannyl] octanoate
CID 23071227
[dodecanoyloxy(dihexyl)stannyl] dodecanoate
CID 16685116
[dodecanoyloxy(didodecyl)stannyl] dodecanoate
CID 16684517
[butanoyloxy(dibutyl)stannyl] butanoate
CID 16684199
[[[acetyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] acetate
CID 23071225
[di(butanoyloxy)-dodecylstannyl] butanoate
CID 139676665
[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate
CID 139668477
[diethyl(tetradecanoyloxy)stannyl] tetradecanoate
CID 140944868
[octyl-di(pentanoyloxy)stannyl] pentanoate
CID 71337905
[di(dodecanoyloxy)-hexylstannyl] dodecanoate
CID 141110881
[didodecyl(3-oxopentanoyloxy)stannyl] 3-oxopentanoate
CID 139889435
[(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate
CID 139785507

Frequently Asked Questions

What is the IUPAC name of [[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate?
The IUPAC name of [[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate (CID 23071239) is [[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate.
What is the SMILES notation for [[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate?
The canonical SMILES for [[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate is CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)CCC)O[Sn](CCCCCCCCCCCC)(CCCCCCCCCCCC)O[Sn](CCCCCCCCCCCC)(CCCCCCCCCCCC)OC(=O)CCC.
What is the InChIKey of [[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate?
The InChIKey is LXYVFCPZDWGFHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/6C12H25.2C4H8O2.2O.3Sn/c6*1-3-5-7-9-11-12-10-8-6-4-2;2*1-2-3-4(5)6;;;;;/h6*1,3-12H2,2H3;2*2-3H2,1H3,(H,5,6);;;;;/q;;;;;;;;;;;2*+1/p-2.
What are the key properties of [[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate?
[[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate has a molecular weight of 1578.32 g/mol, XLogP of 29.56, 76 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate is sourced from PubChem (CID 23071239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).