1-hexadecyl-3-methylpyrrole-2,5-diol

C21H39NO2 — CID 91228593

IUPAC1-hexadecyl-3-methylpyrrole-2,5-diol
SMILESCCCCCCCCCCCCCCCCn1c(O)cc(C)c1O
InChIInChI=1S/C21H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(23)18-19(2)21(22)24/h18,23-24H,3-17H2,1-2H3
InChIKeyNQIHZPJJKIMEMD-UHFFFAOYSA-N
MW337.55 g/mol
LogP6.69
Rot. Bonds15

About 1-hexadecyl-3-methylpyrrole-2,5-diol

1-hexadecyl-3-methylpyrrole-2,5-diol (PubChem CID 91228593) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is 1-hexadecyl-3-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-hexadecyl-3-methylpyrrole-2,5-diol
PubChem CID91228593
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Name1-hexadecyl-3-methylpyrrole-2,5-diol
SMILESCCCCCCCCCCCCCCCCn1c(O)cc(C)c1O
InChIInChI=1S/C21H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(23)18-19(2)21(22)24/h18,23-24H,3-17H2,1-2H3
InChIKeyNQIHZPJJKIMEMD-UHFFFAOYSA-N
XLogP6.69
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
1-Ethylpyrrole-2,5-diol
CID 54068298
1-Pentylpyrrole-2,5-diol
CID 54382624
3-Ethenyl-1-ethylpyrrole-2,5-diol
CID 91470205
3-Ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol
CID 123481878
3-ethenyl-1-(114C)ethylpyrrole-2,5-diol
CID 90781057
1,4-Dimethylpyrrol-2-ol
CID 21702812
1-(5-Decan-5-ylsulfanylpentyl)pyrrole-2,5-diol
CID 53633843
1-(2-Hydroxyethyl)-3-octadec-1-enylpyrrole-2,5-diol
CID 53635242
3-(2,5-Dihydroxypyrrol-1-yl)propyl-ethyl-dimethylazanium
CID 53638599
1-[8-(2,5-Dihydroxypyrrol-1-yl)octyl]pyrrole-2,5-diol
CID 53654444
1-(3,7-Dimethylocta-2,6-dienyl)pyrrole-2,5-diol
CID 53671195

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-methylpyrrole-2,5-diol?
The IUPAC name of 1-hexadecyl-3-methylpyrrole-2,5-diol (CID 91228593) is 1-hexadecyl-3-methylpyrrole-2,5-diol.
What is the SMILES notation for 1-hexadecyl-3-methylpyrrole-2,5-diol?
The canonical SMILES for 1-hexadecyl-3-methylpyrrole-2,5-diol is CCCCCCCCCCCCCCCCn1c(O)cc(C)c1O.
What is the InChIKey of 1-hexadecyl-3-methylpyrrole-2,5-diol?
The InChIKey is NQIHZPJJKIMEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(23)18-19(2)21(22)24/h18,23-24H,3-17H2,1-2H3.
What are the key properties of 1-hexadecyl-3-methylpyrrole-2,5-diol?
1-hexadecyl-3-methylpyrrole-2,5-diol has a molecular weight of 337.55 g/mol, XLogP of 6.69, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-methylpyrrole-2,5-diol is sourced from PubChem (CID 91228593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).