1-ethyl-3-octadec-2-enylpyrrole-2,5-diol

C24H43NO2 — CID 54246923

IUPAC1-ethyl-3-octadec-2-enylpyrrole-2,5-diol
SMILESCCCCCCCCCCCCCCCC=CCc1cc(O)n(CC)c1O
InChIInChI=1S/C24H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23(26)25(4-2)24(22)27/h18-19,21,26-27H,3-17,20H2,1-2H3
InChIKeyQTXKNVSCCSPPIL-UHFFFAOYSA-N
MW377.61 g/mol
LogP7.50
Rot. Bonds17

About 1-ethyl-3-octadec-2-enylpyrrole-2,5-diol

1-ethyl-3-octadec-2-enylpyrrole-2,5-diol (PubChem CID 54246923) has the molecular formula C24H43NO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is 1-ethyl-3-octadec-2-enylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-ethyl-3-octadec-2-enylpyrrole-2,5-diol
PubChem CID54246923
Molecular FormulaC24H43NO2
Molecular Weight377.61 g/mol
Exact Mass377.33
IUPAC Name1-ethyl-3-octadec-2-enylpyrrole-2,5-diol
SMILESCCCCCCCCCCCCCCCC=CCc1cc(O)n(CC)c1O
InChIInChI=1S/C24H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23(26)25(4-2)24(22)27/h18-19,21,26-27H,3-17,20H2,1-2H3
InChIKeyQTXKNVSCCSPPIL-UHFFFAOYSA-N
XLogP7.50
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.61
LogP ≤ 57.50
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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Related Compounds

3-Dodecyl-1-hydroxypyrrole-2,5-diol
CID 53827175
1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
3-dodecyl-1H-pyrrole-2,5-diol
CID 53901811
3-Ethenyl-1-ethylpyrrole-2,5-diol
CID 91470205
1-[2-(4-Fluorophenyl)ethyl]pyrrole-2,5-diol
CID 90738632
1-[3-(4-Prop-2-ynylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
CID 91270478
1-[(4-Fluorophenyl)methyl]pyrrole-2,5-diol
CID 91345057
1-Benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
CID 91401042
3-ethenyl-1-(114C)ethylpyrrole-2,5-diol
CID 90781057
3-Hexyl-2,5-dihydroxypyrrole-1-carbonitrile
CID 53632491
1-(2-Hydroxyethyl)-3-octadec-1-enylpyrrole-2,5-diol
CID 53635242
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-octadec-2-enylpyrrole-2,5-diol?
The IUPAC name of 1-ethyl-3-octadec-2-enylpyrrole-2,5-diol (CID 54246923) is 1-ethyl-3-octadec-2-enylpyrrole-2,5-diol.
What is the SMILES notation for 1-ethyl-3-octadec-2-enylpyrrole-2,5-diol?
The canonical SMILES for 1-ethyl-3-octadec-2-enylpyrrole-2,5-diol is CCCCCCCCCCCCCCCC=CCc1cc(O)n(CC)c1O.
What is the InChIKey of 1-ethyl-3-octadec-2-enylpyrrole-2,5-diol?
The InChIKey is QTXKNVSCCSPPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23(26)25(4-2)24(22)27/h18-19,21,26-27H,3-17,20H2,1-2H3.
What are the key properties of 1-ethyl-3-octadec-2-enylpyrrole-2,5-diol?
1-ethyl-3-octadec-2-enylpyrrole-2,5-diol has a molecular weight of 377.61 g/mol, XLogP of 7.50, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-octadec-2-enylpyrrole-2,5-diol is sourced from PubChem (CID 54246923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).