2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate

C36H72O4S — CID 101290670

IUPAC2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate
SMILESCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C36H72O4S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(35-40-41(37,38)39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31,33,36H,3-30,32,34-35H2,1-2H3,(H,37,38,39)/b33-31+
InChIKeyRLJCJENFTCSUNE-QOSDPKFLSA-N
MW601.04 g/mol
LogP12.72
Rot. Bonds34

About 2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate

2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate (PubChem CID 101290670) has the molecular formula C36H72O4S and a molecular weight of 601.04 g/mol. Its IUPAC name is 2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate.

Molecular Properties

Compound Name2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate
PubChem CID101290670
Molecular FormulaC36H72O4S
Molecular Weight601.04 g/mol
Exact Mass600.52
IUPAC Name2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate
SMILESCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C36H72O4S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(35-40-41(37,38)39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31,33,36H,3-30,32,34-35H2,1-2H3,(H,37,38,39)/b33-31+
InChIKeyRLJCJENFTCSUNE-QOSDPKFLSA-N
XLogP12.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.04
LogP ≤ 512.72
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
[(E)-2-octyldocos-3-enyl] hydrogen sulfate
CID 101289011
[(E)-2-hexadecyldocos-3-enyl] hydrogen sulfate
CID 101288589
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 2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate?
The IUPAC name of 2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate (CID 101290670) is 2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate.
What is the SMILES notation for 2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate?
The canonical SMILES for 2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate is CCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)O.
What is the InChIKey of 2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate?
The InChIKey is RLJCJENFTCSUNE-QOSDPKFLSA-N. The full InChI is InChI=1S/C36H72O4S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(35-40-41(37,38)39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31,33,36H,3-30,32,34-35H2,1-2H3,(H,37,38,39)/b33-31+.
What are the key properties of 2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate?
2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate has a molecular weight of 601.04 g/mol, XLogP of 12.72, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hexadec-1-enyl]icosyl hydrogen sulfate is sourced from PubChem (CID 101290670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).