[(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate

C38H76O4S — CID 101288589

IUPAC[(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C38H76O4S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38(37-42-43(39,40)41)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h34,36,38H,3-33,35,37H2,1-2H3,(H,39,40,41)/b36-34+
InChIKeyWFMVFCRGIMZDJX-JMUUFCRMSA-N
MW629.09 g/mol
LogP13.50
Rot. Bonds36

About [(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate

[(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate (PubChem CID 101288589) has the molecular formula C38H76O4S and a molecular weight of 629.09 g/mol. Its IUPAC name is [(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate
PubChem CID101288589
Molecular FormulaC38H76O4S
Molecular Weight629.09 g/mol
Exact Mass628.55
IUPAC Name[(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C38H76O4S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38(37-42-43(39,40)41)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h34,36,38H,3-33,35,37H2,1-2H3,(H,39,40,41)/b36-34+
InChIKeyWFMVFCRGIMZDJX-JMUUFCRMSA-N
XLogP13.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.09
LogP ≤ 513.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-hexyltetradec-3-enyl] hydrogen sulfate
CID 101289375
[(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate
CID 101289239
[(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate
CID 101288533
2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate
CID 101290670
[(E)-2-octyldocos-3-enyl] hydrogen sulfate
CID 101289011
2-[(E)-octadec-1-enyl]henicosyl hydrogen sulfate
CID 101290694
2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate
CID 101290682
2-[(E)-tridec-1-enyl]icosyl hydrogen sulfate
CID 101290610
2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate
CID 101290349
[(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate
CID 101288593
2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate
CID 101290285
2-[(E)-hex-1-enyl]icosyl hydrogen sulfate
CID 101290305

Frequently Asked Questions

What is the IUPAC name of [(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate?
The IUPAC name of [(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate (CID 101288589) is [(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate.
What is the SMILES notation for [(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate?
The canonical SMILES for [(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate is CCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCC)COS(=O)(=O)O.
What is the InChIKey of [(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate?
The InChIKey is WFMVFCRGIMZDJX-JMUUFCRMSA-N. The full InChI is InChI=1S/C38H76O4S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38(37-42-43(39,40)41)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h34,36,38H,3-33,35,37H2,1-2H3,(H,39,40,41)/b36-34+.
What are the key properties of [(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate?
[(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate has a molecular weight of 629.09 g/mol, XLogP of 13.50, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate is sourced from PubChem (CID 101288589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).