2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate

C21H42O4S — CID 101290285

IUPAC2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate
SMILESCCCC/C=C/C(CCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C21H42O4S/c1-3-5-7-9-10-11-12-13-14-15-17-19-21(18-16-8-6-4-2)20-25-26(22,23)24/h16,18,21H,3-15,17,19-20H2,1-2H3,(H,22,23,24)/b18-16+
InChIKeyYMEHABDKSSKAJP-FBMGVBCBSA-N
MW390.63 g/mol
LogP6.87
Rot. Bonds19

About 2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate

2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate (PubChem CID 101290285) has the molecular formula C21H42O4S and a molecular weight of 390.63 g/mol. Its IUPAC name is 2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate.

Molecular Properties

Compound Name2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate
PubChem CID101290285
Molecular FormulaC21H42O4S
Molecular Weight390.63 g/mol
Exact Mass390.28
IUPAC Name2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate
SMILESCCCC/C=C/C(CCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C21H42O4S/c1-3-5-7-9-10-11-12-13-14-15-17-19-21(18-16-8-6-4-2)20-25-26(22,23)24/h16,18,21H,3-15,17,19-20H2,1-2H3,(H,22,23,24)/b18-16+
InChIKeyYMEHABDKSSKAJP-FBMGVBCBSA-N
XLogP6.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.63
LogP ≤ 56.87
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 2-[(E)-hex-1-enyl]pentadecyl 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

2-[(E)-hex-1-enyl]icosyl hydrogen sulfate
CID 101290305
2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate
CID 101290682
2-[(E)-tridec-1-enyl]icosyl hydrogen sulfate
CID 101290610
[(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-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)-hept-1-enyl]octadecyl hydrogen sulfate
CID 101290349
[(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate
CID 101288593

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate?
The IUPAC name of 2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate (CID 101290285) is 2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate.
What is the SMILES notation for 2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate?
The canonical SMILES for 2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate is CCCC/C=C/C(CCCCCCCCCCCCC)COS(=O)(=O)O.
What is the InChIKey of 2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate?
The InChIKey is YMEHABDKSSKAJP-FBMGVBCBSA-N. The full InChI is InChI=1S/C21H42O4S/c1-3-5-7-9-10-11-12-13-14-15-17-19-21(18-16-8-6-4-2)20-25-26(22,23)24/h16,18,21H,3-15,17,19-20H2,1-2H3,(H,22,23,24)/b18-16+.
What are the key properties of 2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate?
2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate has a molecular weight of 390.63 g/mol, XLogP of 6.87, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hex-1-enyl]pentadecyl hydrogen sulfate is sourced from PubChem (CID 101290285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).