2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate

C61H114O6S3Sn — CID 6436670

IUPAC2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCC/C=C\CCCCCCCC)SCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/3C20H38O2S.CH3.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;;/h3*9-10,23H,2-8,11-19H2,1H3;1H3;/q;;;;+3/p-3/b3*10-9-;;
InChIKeyORBWXKGSLBJLGS-BQGNPDQISA-K
MW1158.49 g/mol
LogP20.50
Rot. Bonds57

About 2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate

2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate (PubChem CID 6436670) has the molecular formula C61H114O6S3Sn and a molecular weight of 1158.49 g/mol. Its IUPAC name is 2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate
PubChem CID6436670
Molecular FormulaC61H114O6S3Sn
Molecular Weight1158.49 g/mol
Exact Mass1158.68
IUPAC Name2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCC/C=C\CCCCCCCC)SCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/3C20H38O2S.CH3.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;;/h3*9-10,23H,2-8,11-19H2,1H3;1H3;/q;;;;+3/p-3/b3*10-9-;;
InChIKeyORBWXKGSLBJLGS-BQGNPDQISA-K
XLogP20.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds57
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.49
LogP ≤ 520.50
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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Related Compounds

2-[methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 53470686
2-[butyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate
CID 90474642
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
tetracosyl (Z)-icos-11-enoate
CID 72710761
butyl (Z)-docos-13-enoate
CID 6436513
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
propyl (E)-octadec-9-enoate
CID 5463340
butyl tetradec-6-enoate
CID 123290881

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate (CID 6436670) is 2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCS[Sn](C)(SCCOC(=O)CCCCCCC/C=C\CCCCCCCC)SCCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate?
The InChIKey is ORBWXKGSLBJLGS-BQGNPDQISA-K. The full InChI is InChI=1S/3C20H38O2S.CH3.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;;/h3*9-10,23H,2-8,11-19H2,1H3;1H3;/q;;;;+3/p-3/b3*10-9-;;.
What are the key properties of 2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate?
2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate has a molecular weight of 1158.49 g/mol, XLogP of 20.50, 57 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6436670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).