3-dodec-2-enyl-1-methylpyrrole-2,5-diol

C17H29NO2 — CID 54375224

IUPAC3-dodec-2-enyl-1-methylpyrrole-2,5-diol
SMILESCCCCCCCCCC=CCc1cc(O)n(C)c1O
InChIInChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-12-13-15-14-16(19)18(2)17(15)20/h11-12,14,19-20H,3-10,13H2,1-2H3
InChIKeyUWAGADNOJYHVOB-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.68
Rot. Bonds10

About 3-dodec-2-enyl-1-methylpyrrole-2,5-diol

3-dodec-2-enyl-1-methylpyrrole-2,5-diol (PubChem CID 54375224) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 3-dodec-2-enyl-1-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-dodec-2-enyl-1-methylpyrrole-2,5-diol
PubChem CID54375224
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name3-dodec-2-enyl-1-methylpyrrole-2,5-diol
SMILESCCCCCCCCCC=CCc1cc(O)n(C)c1O
InChIInChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-12-13-15-14-16(19)18(2)17(15)20/h11-12,14,19-20H,3-10,13H2,1-2H3
InChIKeyUWAGADNOJYHVOB-UHFFFAOYSA-N
XLogP4.68
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dodec-2-enyl-1-methylpyrrole-2,5-diol?
The IUPAC name of 3-dodec-2-enyl-1-methylpyrrole-2,5-diol (CID 54375224) is 3-dodec-2-enyl-1-methylpyrrole-2,5-diol.
What is the SMILES notation for 3-dodec-2-enyl-1-methylpyrrole-2,5-diol?
The canonical SMILES for 3-dodec-2-enyl-1-methylpyrrole-2,5-diol is CCCCCCCCCC=CCc1cc(O)n(C)c1O.
What is the InChIKey of 3-dodec-2-enyl-1-methylpyrrole-2,5-diol?
The InChIKey is UWAGADNOJYHVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-12-13-15-14-16(19)18(2)17(15)20/h11-12,14,19-20H,3-10,13H2,1-2H3.
What are the key properties of 3-dodec-2-enyl-1-methylpyrrole-2,5-diol?
3-dodec-2-enyl-1-methylpyrrole-2,5-diol has a molecular weight of 279.42 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodec-2-enyl-1-methylpyrrole-2,5-diol is sourced from PubChem (CID 54375224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).