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

C32H64O4S — CID 101289239

IUPAC[(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C32H64O4S/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-32(31-36-37(33,34)35)29-27-25-23-21-19-14-12-10-8-6-4-2/h28,30,32H,3-27,29,31H2,1-2H3,(H,33,34,35)/b30-28+
InChIKeyUKYBFJVAZLYBPQ-SJCQXOIGSA-N
MW544.93 g/mol
LogP11.16
Rot. Bonds30

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

[(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate (PubChem CID 101289239) has the molecular formula C32H64O4S and a molecular weight of 544.93 g/mol. Its IUPAC name is [(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate
PubChem CID101289239
Molecular FormulaC32H64O4S
Molecular Weight544.93 g/mol
Exact Mass544.45
IUPAC Name[(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C32H64O4S/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-32(31-36-37(33,34)35)29-27-25-23-21-19-14-12-10-8-6-4-2/h28,30,32H,3-27,29,31H2,1-2H3,(H,33,34,35)/b30-28+
InChIKeyUKYBFJVAZLYBPQ-SJCQXOIGSA-N
XLogP11.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.93
LogP ≤ 511.16
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-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
[(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 [(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate?
The IUPAC name of [(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate (CID 101289239) is [(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate.
What is the SMILES notation for [(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate?
The canonical SMILES for [(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate is CCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCC)COS(=O)(=O)O.
What is the InChIKey of [(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate?
The InChIKey is UKYBFJVAZLYBPQ-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H64O4S/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-32(31-36-37(33,34)35)29-27-25-23-21-19-14-12-10-8-6-4-2/h28,30,32H,3-27,29,31H2,1-2H3,(H,33,34,35)/b30-28+.
What are the key properties of [(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate?
[(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate has a molecular weight of 544.93 g/mol, XLogP of 11.16, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate is sourced from PubChem (CID 101289239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).