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

C30H60O4S — CID 101289011

IUPAC[(E)-2-octyldocos-3-enyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C30H60O4S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30(29-34-35(31,32)33)27-25-23-10-8-6-4-2/h26,28,30H,3-25,27,29H2,1-2H3,(H,31,32,33)/b28-26+
InChIKeyRCMUEFSCOSIPRS-BYCLXTJYSA-N
MW516.87 g/mol
LogP10.38
Rot. Bonds28

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

[(E)-2-octyldocos-3-enyl] hydrogen sulfate (PubChem CID 101289011) has the molecular formula C30H60O4S and a molecular weight of 516.87 g/mol. Its IUPAC name is [(E)-2-octyldocos-3-enyl] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-2-octyldocos-3-enyl] hydrogen sulfate
PubChem CID101289011
Molecular FormulaC30H60O4S
Molecular Weight516.87 g/mol
Exact Mass516.42
IUPAC Name[(E)-2-octyldocos-3-enyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C30H60O4S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30(29-34-35(31,32)33)27-25-23-10-8-6-4-2/h26,28,30H,3-25,27,29H2,1-2H3,(H,31,32,33)/b28-26+
InChIKeyRCMUEFSCOSIPRS-BYCLXTJYSA-N
XLogP10.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.87
LogP ≤ 510.38
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-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]icosyl hydrogen sulfate
CID 101290305
2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate
CID 101290285

Frequently Asked Questions

What is the IUPAC name of [(E)-2-octyldocos-3-enyl] hydrogen sulfate?
The IUPAC name of [(E)-2-octyldocos-3-enyl] hydrogen sulfate (CID 101289011) is [(E)-2-octyldocos-3-enyl] hydrogen sulfate.
What is the SMILES notation for [(E)-2-octyldocos-3-enyl] hydrogen sulfate?
The canonical SMILES for [(E)-2-octyldocos-3-enyl] hydrogen sulfate is CCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCC)COS(=O)(=O)O.
What is the InChIKey of [(E)-2-octyldocos-3-enyl] hydrogen sulfate?
The InChIKey is RCMUEFSCOSIPRS-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H60O4S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30(29-34-35(31,32)33)27-25-23-10-8-6-4-2/h26,28,30H,3-25,27,29H2,1-2H3,(H,31,32,33)/b28-26+.
What are the key properties of [(E)-2-octyldocos-3-enyl] hydrogen sulfate?
[(E)-2-octyldocos-3-enyl] hydrogen sulfate has a molecular weight of 516.87 g/mol, XLogP of 10.38, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-octyldocos-3-enyl] hydrogen sulfate is sourced from PubChem (CID 101289011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).