2-dodec-1-en-3-yloxyethyl hydrogen sulfate

C14H28O5S — CID 87607745

IUPAC2-dodec-1-en-3-yloxyethyl hydrogen sulfate
SMILESC=CC(CCCCCCCCC)OCCOS(=O)(=O)O
InChIInChI=1S/C14H28O5S/c1-3-5-6-7-8-9-10-11-14(4-2)18-12-13-19-20(15,16)17/h4,14H,2-3,5-13H2,1H3,(H,15,16,17)
InChIKeyPDTNZQGQAOHXOG-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.52
Rot. Bonds14

About 2-dodec-1-en-3-yloxyethyl hydrogen sulfate

2-dodec-1-en-3-yloxyethyl hydrogen sulfate (PubChem CID 87607745) has the molecular formula C14H28O5S and a molecular weight of 308.44 g/mol. Its IUPAC name is 2-dodec-1-en-3-yloxyethyl hydrogen sulfate.

Molecular Properties

Compound Name2-dodec-1-en-3-yloxyethyl hydrogen sulfate
PubChem CID87607745
Molecular FormulaC14H28O5S
Molecular Weight308.44 g/mol
Exact Mass308.17
IUPAC Name2-dodec-1-en-3-yloxyethyl hydrogen sulfate
SMILESC=CC(CCCCCCCCC)OCCOS(=O)(=O)O
InChIInChI=1S/C14H28O5S/c1-3-5-6-7-8-9-10-11-14(4-2)18-12-13-19-20(15,16)17/h4,14H,2-3,5-13H2,1H3,(H,15,16,17)
InChIKeyPDTNZQGQAOHXOG-UHFFFAOYSA-N
XLogP3.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-propoxynonadec-1-ene
CID 87204997
2-[2-(2-octadecan-9-yloxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 118576673
prop-2-enyl hydrogen sulfate;tetradecane
CID 87113909
sodium 2-(2-sulfooxyethoxy)octadecanoylazanide
CID 142711290
4-aminododecyl hydrogen sulfate
CID 160778086
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;heptane
CID 175360663
1-octa-1,7-dien-3-yloxyoctane
CID 139990053
14-ethyloctadecyl hydrogen sulfate
CID 139778454
1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid
CID 174806499
azanium decyl hydrogen sulfate
CID 21115891
CID 170845374
CID 170845374

Frequently Asked Questions

What is the IUPAC name of 2-dodec-1-en-3-yloxyethyl hydrogen sulfate?
The IUPAC name of 2-dodec-1-en-3-yloxyethyl hydrogen sulfate (CID 87607745) is 2-dodec-1-en-3-yloxyethyl hydrogen sulfate.
What is the SMILES notation for 2-dodec-1-en-3-yloxyethyl hydrogen sulfate?
The canonical SMILES for 2-dodec-1-en-3-yloxyethyl hydrogen sulfate is C=CC(CCCCCCCCC)OCCOS(=O)(=O)O.
What is the InChIKey of 2-dodec-1-en-3-yloxyethyl hydrogen sulfate?
The InChIKey is PDTNZQGQAOHXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5S/c1-3-5-6-7-8-9-10-11-14(4-2)18-12-13-19-20(15,16)17/h4,14H,2-3,5-13H2,1H3,(H,15,16,17).
What are the key properties of 2-dodec-1-en-3-yloxyethyl hydrogen sulfate?
2-dodec-1-en-3-yloxyethyl hydrogen sulfate has a molecular weight of 308.44 g/mol, XLogP of 3.52, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodec-1-en-3-yloxyethyl hydrogen sulfate is sourced from PubChem (CID 87607745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).