2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate

C64H120O6S3Sn — CID 6437105

IUPAC2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCS[Sn](CCCC)(SCCOC(=O)CCCCCCC/C=C/CCCCCCCC)SCCOC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/3C20H38O2S.C4H9.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;1-3-4-2;/h3*9-10,23H,2-8,11-19H2,1H3;1,3-4H2,2H3;/q;;;;+3/p-3/b3*10-9+;;
InChIKeyKZNCWKWZCOKAJR-NVVRXOICSA-K
MW1200.57 g/mol
LogP21.67
Rot. Bonds60

About 2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate

2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate (PubChem CID 6437105) has the molecular formula C64H120O6S3Sn and a molecular weight of 1200.57 g/mol. Its IUPAC name is 2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate
PubChem CID6437105
Molecular FormulaC64H120O6S3Sn
Molecular Weight1200.57 g/mol
Exact Mass1200.73
IUPAC Name2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCS[Sn](CCCC)(SCCOC(=O)CCCCCCC/C=C/CCCCCCCC)SCCOC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/3C20H38O2S.C4H9.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;1-3-4-2;/h3*9-10,23H,2-8,11-19H2,1H3;1,3-4H2,2H3;/q;;;;+3/p-3/b3*10-9+;;
InChIKeyKZNCWKWZCOKAJR-NVVRXOICSA-K
XLogP21.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds60
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001200.57
LogP ≤ 521.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate?
The IUPAC name of 2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate (CID 6437105) is 2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate.
What is the SMILES notation for 2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate?
The canonical SMILES for 2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCCS[Sn](CCCC)(SCCOC(=O)CCCCCCC/C=C/CCCCCCCC)SCCOC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of 2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate?
The InChIKey is KZNCWKWZCOKAJR-NVVRXOICSA-K. The full InChI is InChI=1S/3C20H38O2S.C4H9.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;1-3-4-2;/h3*9-10,23H,2-8,11-19H2,1H3;1,3-4H2,2H3;/q;;;;+3/p-3/b3*10-9+;;.
What are the key properties of 2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate?
2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate has a molecular weight of 1200.57 g/mol, XLogP of 21.67, 60 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-bis[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (E)-octadec-9-enoate is sourced from PubChem (CID 6437105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).