2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate

C37H74O4S — CID 101290682

IUPAC2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C37H74O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34,37H,3-31,33,35-36H2,1-2H3,(H,38,39,40)/b34-32+
InChIKeyZTSWRYWAKCXQPW-NWBJSICCSA-N
MW615.06 g/mol
LogP13.11
Rot. Bonds35

About 2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate

2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate (PubChem CID 101290682) has the molecular formula C37H74O4S and a molecular weight of 615.06 g/mol. Its IUPAC name is 2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate.

Molecular Properties

Compound Name2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate
PubChem CID101290682
Molecular FormulaC37H74O4S
Molecular Weight615.06 g/mol
Exact Mass614.53
IUPAC Name2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C37H74O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34,37H,3-31,33,35-36H2,1-2H3,(H,38,39,40)/b34-32+
InChIKeyZTSWRYWAKCXQPW-NWBJSICCSA-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'}

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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-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)-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 2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate?
The IUPAC name of 2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate (CID 101290682) is 2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate.
What is the SMILES notation for 2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate?
The canonical SMILES for 2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate is CCCCCCCCCCCCCCC/C=C/C(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)O.
What is the InChIKey of 2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate?
The InChIKey is ZTSWRYWAKCXQPW-NWBJSICCSA-N. The full InChI is InChI=1S/C37H74O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34,37H,3-31,33,35-36H2,1-2H3,(H,38,39,40)/b34-32+.
What are the key properties of 2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate?
2-[(E)-heptadec-1-enyl]icosyl 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 2-[(E)-heptadec-1-enyl]icosyl hydrogen sulfate is sourced from PubChem (CID 101290682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).