potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate

C34H67KO4S — CID 101290613

IUPACpotassium 2-[(E)-tridec-1-enyl]henicosyl sulfate
SMILESCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C34H68O4S.K/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-34(33-38-39(35,36)37)31-29-27-25-23-21-14-12-10-8-6-4-2;/h29,31,34H,3-28,30,32-33H2,1-2H3,(H,35,36,37);/q;+1/p-1/b31-29+;
InChIKeyVCMTZQNSHYSYGR-QDDHFQMKSA-M
MW611.07 g/mol
LogP8.60
Rot. Bonds32

About potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate

potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate (PubChem CID 101290613) has the molecular formula C34H67KO4S and a molecular weight of 611.07 g/mol. Its IUPAC name is potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate.

Molecular Properties

Compound Namepotassium 2-[(E)-tridec-1-enyl]henicosyl sulfate
PubChem CID101290613
Molecular FormulaC34H67KO4S
Molecular Weight611.07 g/mol
Exact Mass610.44
IUPAC Namepotassium 2-[(E)-tridec-1-enyl]henicosyl sulfate
SMILESCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C34H68O4S.K/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-34(33-38-39(35,36)37)31-29-27-25-23-21-14-12-10-8-6-4-2;/h29,31,34H,3-28,30,32-33H2,1-2H3,(H,35,36,37);/q;+1/p-1/b31-29+;
InChIKeyVCMTZQNSHYSYGR-QDDHFQMKSA-M
XLogP8.60
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.07
LogP ≤ 58.60
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 [(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 2-[(E)-undec-1-enyl]icosyl sulfate
CID 101290549
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)-tridec-1-enyl]henicosyl sulfate?
The IUPAC name of potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate (CID 101290613) is potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate.
What is the SMILES notation for potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate?
The canonical SMILES for potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate is CCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate?
The InChIKey is VCMTZQNSHYSYGR-QDDHFQMKSA-M. The full InChI is InChI=1S/C34H68O4S.K/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-34(33-38-39(35,36)37)31-29-27-25-23-21-14-12-10-8-6-4-2;/h29,31,34H,3-28,30,32-33H2,1-2H3,(H,35,36,37);/q;+1/p-1/b31-29+;.
What are the key properties of potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate?
potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate has a molecular weight of 611.07 g/mol, XLogP of 8.60, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(E)-tridec-1-enyl]henicosyl sulfate is sourced from PubChem (CID 101290613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).