octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate

C36H68O8S2Sn — CID 139716412

IUPACoctyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate
SMILESCCCCCCCCOC(=O)CCSCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCSCCC(=O)OCCCCCCCC
InChIInChI=1S/2C14H26O4S.2C4H9.Sn/c2*1-2-3-4-5-6-7-10-18-14(17)9-12-19-11-8-13(15)16;2*1-3-4-2;/h2*2-12H2,1H3,(H,15,16);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyJEFQPIBRJHPYST-UHFFFAOYSA-L
MW811.78 g/mol
LogP9.95
Rot. Bonds34

About octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate

octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate (PubChem CID 139716412) has the molecular formula C36H68O8S2Sn and a molecular weight of 811.78 g/mol. Its IUPAC name is octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate.

Molecular Properties

Compound Nameoctyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate
PubChem CID139716412
Molecular FormulaC36H68O8S2Sn
Molecular Weight811.78 g/mol
Exact Mass812.34
IUPAC Nameoctyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate
SMILESCCCCCCCCOC(=O)CCSCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCSCCC(=O)OCCCCCCCC
InChIInChI=1S/2C14H26O4S.2C4H9.Sn/c2*1-2-3-4-5-6-7-10-18-14(17)9-12-19-11-8-13(15)16;2*1-3-4-2;/h2*2-12H2,1H3,(H,15,16);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyJEFQPIBRJHPYST-UHFFFAOYSA-L
XLogP9.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.78
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate with MolForge

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Related Compounds

CID 173301944
CID 173301944
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
butyl 3-decylsulfanylpropanoate
CID 170856947
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
CID 159460444
octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
[butanoyloxy(dibutyl)stannyl] butanoate
CID 16684199
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782

Frequently Asked Questions

What is the IUPAC name of octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate?
The IUPAC name of octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate (CID 139716412) is octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate.
What is the SMILES notation for octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate?
The canonical SMILES for octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate is CCCCCCCCOC(=O)CCSCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCSCCC(=O)OCCCCCCCC.
What is the InChIKey of octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate?
The InChIKey is JEFQPIBRJHPYST-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H26O4S.2C4H9.Sn/c2*1-2-3-4-5-6-7-10-18-14(17)9-12-19-11-8-13(15)16;2*1-3-4-2;/h2*2-12H2,1H3,(H,15,16);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate?
octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate has a molecular weight of 811.78 g/mol, XLogP of 9.95, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate is sourced from PubChem (CID 139716412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).