4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid

C16H31NO4S — CID 101284524

IUPAC4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid
SMILESCCCCCCCCC/C=C/C(=O)NCCCCS(=O)(=O)O
InChIInChI=1S/C16H31NO4S/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-22(19,20)21/h10,13H,2-9,11-12,14-15H2,1H3,(H,17,18)(H,19,20,21)/b13-10+
InChIKeyREUDURBDSYCDMC-JLHYYAGUSA-N
MW333.49 g/mol
LogP3.47
Rot. Bonds14

About 4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid

4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid (PubChem CID 101284524) has the molecular formula C16H31NO4S and a molecular weight of 333.49 g/mol. Its IUPAC name is 4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid
PubChem CID101284524
Molecular FormulaC16H31NO4S
Molecular Weight333.49 g/mol
Exact Mass333.20
IUPAC Name4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid
SMILESCCCCCCCCC/C=C/C(=O)NCCCCS(=O)(=O)O
InChIInChI=1S/C16H31NO4S/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-22(19,20)21/h10,13H,2-9,11-12,14-15H2,1H3,(H,17,18)(H,19,20,21)/b13-10+
InChIKeyREUDURBDSYCDMC-JLHYYAGUSA-N
XLogP3.47
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid
CID 101283798
(E)-N-butyldec-2-enamide
CID 160628271
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
calcium;4-[[(E)-henicos-2-enoyl]amino]butane-1-sulfonic acid;(E)-N-(4-sulfonatobutyl)henicos-2-enimidate
CID 101284570
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
N-(2-sulfanylethyl)dec-2-enamide
CID 88633886
sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
hexadec-4-ene-1-sulfonic acid
CID 54039350
(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
CID 86748487
(E)-N-[3-(diethylamino)propyl]dec-2-enamide
CID 86694810
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid?
The IUPAC name of 4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid (CID 101284524) is 4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid is CCCCCCCCC/C=C/C(=O)NCCCCS(=O)(=O)O.
What is the InChIKey of 4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid?
The InChIKey is REUDURBDSYCDMC-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H31NO4S/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-22(19,20)21/h10,13H,2-9,11-12,14-15H2,1H3,(H,17,18)(H,19,20,21)/b13-10+.
What are the key properties of 4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid?
4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid has a molecular weight of 333.49 g/mol, XLogP of 3.47, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid is sourced from PubChem (CID 101284524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).