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

C37H74O4S — CID 101288533

IUPAC[(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C37H74O4S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h33,35,37H,3-32,34,36H2,1-2H3,(H,38,39,40)/b35-33+
InChIKeyRBTSJZWRFOBYPQ-LAPDZXRHSA-N
MW615.06 g/mol
LogP13.11
Rot. Bonds35

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

[(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate (PubChem CID 101288533) has the molecular formula C37H74O4S and a molecular weight of 615.06 g/mol. Its IUPAC name is [(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate
PubChem CID101288533
Molecular FormulaC37H74O4S
Molecular Weight615.06 g/mol
Exact Mass614.53
IUPAC Name[(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C37H74O4S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h33,35,37H,3-32,34,36H2,1-2H3,(H,38,39,40)/b35-33+
InChIKeyRBTSJZWRFOBYPQ-LAPDZXRHSA-N
XLogP13.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.06
LogP ≤ 513.11
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'}

Analyze [(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-2-hexyltetradec-3-enyl] hydrogen sulfate
CID 101289375
[(E)-2-tridecylnonadec-3-enyl] hydrogen sulfate
CID 101289239
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-tetradecyltricos-3-enyl] hydrogen sulfate?
The IUPAC name of [(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate (CID 101288533) is [(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate.
What is the SMILES notation for [(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate?
The canonical SMILES for [(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate is CCCCCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCC)COS(=O)(=O)O.
What is the InChIKey of [(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate?
The InChIKey is RBTSJZWRFOBYPQ-LAPDZXRHSA-N. The full InChI is InChI=1S/C37H74O4S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h33,35,37H,3-32,34,36H2,1-2H3,(H,38,39,40)/b35-33+.
What are the key properties of [(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate?
[(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate has a molecular weight of 615.06 g/mol, XLogP of 13.11, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-tetradecyltricos-3-enyl] hydrogen sulfate is sourced from PubChem (CID 101288533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).