2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate

C40H74O4S — CID 6437096

IUPAC2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCSCCOC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C40H74O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)43-35-37-45-38-36-44-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3/b19-17+,20-18+
InChIKeyZULIEXNFTXZXEI-XPWSMXQVSA-N
MW651.10 g/mol
LogP12.88
Rot. Bonds36

About 2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate

2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate (PubChem CID 6437096) has the molecular formula C40H74O4S and a molecular weight of 651.10 g/mol. Its IUPAC name is 2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate
PubChem CID6437096
Molecular FormulaC40H74O4S
Molecular Weight651.10 g/mol
Exact Mass650.53
IUPAC Name2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCSCCOC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C40H74O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)43-35-37-45-38-36-44-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3/b19-17+,20-18+
InChIKeyZULIEXNFTXZXEI-XPWSMXQVSA-N
XLogP12.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.10
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate?
The IUPAC name of 2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate (CID 6437096) is 2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate.
What is the SMILES notation for 2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate?
The canonical SMILES for 2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCCSCCOC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of 2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate?
The InChIKey is ZULIEXNFTXZXEI-XPWSMXQVSA-N. The full InChI is InChI=1S/C40H74O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)43-35-37-45-38-36-44-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3/b19-17+,20-18+.
What are the key properties of 2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate?
2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate has a molecular weight of 651.10 g/mol, XLogP of 12.88, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-octadec-9-enoyl]oxyethylsulfanyl]ethyl (E)-octadec-9-enoate is sourced from PubChem (CID 6437096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).