potassium 2-[(E)-undec-1-enyl]icosyl sulfate

C31H61KO4S — CID 101290549

IUPACpotassium 2-[(E)-undec-1-enyl]icosyl sulfate
SMILESCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C31H62O4S.K/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-31(30-35-36(32,33)34)28-26-24-22-20-12-10-8-6-4-2;/h26,28,31H,3-25,27,29-30H2,1-2H3,(H,32,33,34);/q;+1/p-1/b28-26+;
InChIKeyPKARQKMDFDJREL-GEHDOLFLSA-M
MW568.99 g/mol
LogP7.43
Rot. Bonds29

About potassium 2-[(E)-undec-1-enyl]icosyl sulfate

potassium 2-[(E)-undec-1-enyl]icosyl sulfate (PubChem CID 101290549) has the molecular formula C31H61KO4S and a molecular weight of 568.99 g/mol. Its IUPAC name is potassium 2-[(E)-undec-1-enyl]icosyl sulfate.

Molecular Properties

Compound Namepotassium 2-[(E)-undec-1-enyl]icosyl sulfate
PubChem CID101290549
Molecular FormulaC31H61KO4S
Molecular Weight568.99 g/mol
Exact Mass568.39
IUPAC Namepotassium 2-[(E)-undec-1-enyl]icosyl sulfate
SMILESCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C31H62O4S.K/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-31(30-35-36(32,33)34)28-26-24-22-20-12-10-8-6-4-2;/h26,28,31H,3-25,27,29-30H2,1-2H3,(H,32,33,34);/q;+1/p-1/b28-26+;
InChIKeyPKARQKMDFDJREL-GEHDOLFLSA-M
XLogP7.43
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.99
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

potassium [(E)-2-pentadecyltetracos-3-enyl] sulfate
CID 101288568
potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate
CID 101290613
potassium [(E)-2-heptyltricos-3-enyl] sulfate
CID 101289474
potassium [(E)-2-heptyldodec-3-enyl] sulfate
CID 101289430
potassium [(E)-2-heptyltridec-3-enyl] sulfate
CID 101289434
potassium [(E)-2-heptylpentadec-3-enyl] sulfate
CID 101289442
potassium [(E)-2-nonylheptadec-3-enyl] sulfate
CID 101289046
potassium [(E)-2-heptadecyltricos-3-enyl] sulfate
CID 101288616
potassium [(E)-2-heptyldocos-3-enyl] sulfate
CID 101289470
potassium 2-[(E)-heptadec-1-enyl]icosyl sulfate
CID 101290681
potassium [(E)-2-tridecyltricos-3-enyl] sulfate
CID 101288496
sodium 2-[(E)-hept-1-enyl]tetradecyl sulfate
CID 101290334

Frequently Asked Questions

What is the IUPAC name of potassium 2-[(E)-undec-1-enyl]icosyl sulfate?
The IUPAC name of potassium 2-[(E)-undec-1-enyl]icosyl sulfate (CID 101290549) is potassium 2-[(E)-undec-1-enyl]icosyl sulfate.
What is the SMILES notation for potassium 2-[(E)-undec-1-enyl]icosyl sulfate?
The canonical SMILES for potassium 2-[(E)-undec-1-enyl]icosyl sulfate is CCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-[(E)-undec-1-enyl]icosyl sulfate?
The InChIKey is PKARQKMDFDJREL-GEHDOLFLSA-M. The full InChI is InChI=1S/C31H62O4S.K/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-31(30-35-36(32,33)34)28-26-24-22-20-12-10-8-6-4-2;/h26,28,31H,3-25,27,29-30H2,1-2H3,(H,32,33,34);/q;+1/p-1/b28-26+;.
What are the key properties of potassium 2-[(E)-undec-1-enyl]icosyl sulfate?
potassium 2-[(E)-undec-1-enyl]icosyl sulfate has a molecular weight of 568.99 g/mol, XLogP of 7.43, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(E)-undec-1-enyl]icosyl sulfate is sourced from PubChem (CID 101290549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).