2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate

C25H50O4S — CID 101290349

IUPAC2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate
SMILESCCCCC/C=C/C(CCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C25H50O4S/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-25(24-29-30(26,27)28)22-20-18-8-6-4-2/h20,22,25H,3-19,21,23-24H2,1-2H3,(H,26,27,28)/b22-20+
InChIKeyPGDRPLMVEKBNPH-LSDHQDQOSA-N
MW446.74 g/mol
LogP8.43
Rot. Bonds23

About 2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate

2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate (PubChem CID 101290349) has the molecular formula C25H50O4S and a molecular weight of 446.74 g/mol. Its IUPAC name is 2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate.

Molecular Properties

Compound Name2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate
PubChem CID101290349
Molecular FormulaC25H50O4S
Molecular Weight446.74 g/mol
Exact Mass446.34
IUPAC Name2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate
SMILESCCCCC/C=C/C(CCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C25H50O4S/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-25(24-29-30(26,27)28)22-20-18-8-6-4-2/h20,22,25H,3-19,21,23-24H2,1-2H3,(H,26,27,28)/b22-20+
InChIKeyPGDRPLMVEKBNPH-LSDHQDQOSA-N
XLogP8.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.74
LogP ≤ 58.43
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)-heptadec-1-enyl]icosyl hydrogen sulfate
CID 101290682
2-[(E)-tridec-1-enyl]icosyl hydrogen sulfate
CID 101290610
[(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)-hept-1-enyl]octadecyl hydrogen sulfate?
The IUPAC name of 2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate (CID 101290349) is 2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate.
What is the SMILES notation for 2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate?
The canonical SMILES for 2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate is CCCCC/C=C/C(CCCCCCCCCCCCCCCC)COS(=O)(=O)O.
What is the InChIKey of 2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate?
The InChIKey is PGDRPLMVEKBNPH-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H50O4S/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-25(24-29-30(26,27)28)22-20-18-8-6-4-2/h20,22,25H,3-19,21,23-24H2,1-2H3,(H,26,27,28)/b22-20+.
What are the key properties of 2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate?
2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate has a molecular weight of 446.74 g/mol, XLogP of 8.43, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate is sourced from PubChem (CID 101290349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).