3-cycloicosyl-1-ethenylpyrrole-2,5-diol

C26H45NO2 — CID 54089124

IUPAC3-cycloicosyl-1-ethenylpyrrole-2,5-diol
SMILESC=Cn1c(O)cc(C2CCCCCCCCCCCCCCCCCCC2)c1O
InChIInChI=1S/C26H45NO2/c1-2-27-25(28)22-24(26(27)29)23-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23/h2,22-23,28-29H,1,3-21H2
InChIKeyMSPLZIAJVURDPU-UHFFFAOYSA-N
MW403.65 g/mol
LogP8.51
Rot. Bonds2

About 3-cycloicosyl-1-ethenylpyrrole-2,5-diol

3-cycloicosyl-1-ethenylpyrrole-2,5-diol (PubChem CID 54089124) has the molecular formula C26H45NO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is 3-cycloicosyl-1-ethenylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-cycloicosyl-1-ethenylpyrrole-2,5-diol
PubChem CID54089124
Molecular FormulaC26H45NO2
Molecular Weight403.65 g/mol
Exact Mass403.35
IUPAC Name3-cycloicosyl-1-ethenylpyrrole-2,5-diol
SMILESC=Cn1c(O)cc(C2CCCCCCCCCCCCCCCCCCC2)c1O
InChIInChI=1S/C26H45NO2/c1-2-27-25(28)22-24(26(27)29)23-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23/h2,22-23,28-29H,1,3-21H2
InChIKeyMSPLZIAJVURDPU-UHFFFAOYSA-N
XLogP8.51
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-cyclohexyl-1H-pyrrole-2,5-diol
CID 54165488
3-Hexyl-2,5-dihydroxypyrrole-1-carbonitrile
CID 53632491
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
3-hexadecan-3-yl-1H-pyrrole-2,5-diol
CID 53647836
4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 53678087
4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
3-Dodecan-3-yl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53721464
3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-3-yl)pyrrole-2,5-diol
CID 53733607
1,3-Bis(prop-2-enyl)pyrrole-2,5-diol
CID 53734035

Frequently Asked Questions

What is the IUPAC name of 3-cycloicosyl-1-ethenylpyrrole-2,5-diol?
The IUPAC name of 3-cycloicosyl-1-ethenylpyrrole-2,5-diol (CID 54089124) is 3-cycloicosyl-1-ethenylpyrrole-2,5-diol.
What is the SMILES notation for 3-cycloicosyl-1-ethenylpyrrole-2,5-diol?
The canonical SMILES for 3-cycloicosyl-1-ethenylpyrrole-2,5-diol is C=Cn1c(O)cc(C2CCCCCCCCCCCCCCCCCCC2)c1O.
What is the InChIKey of 3-cycloicosyl-1-ethenylpyrrole-2,5-diol?
The InChIKey is MSPLZIAJVURDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO2/c1-2-27-25(28)22-24(26(27)29)23-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23/h2,22-23,28-29H,1,3-21H2.
What are the key properties of 3-cycloicosyl-1-ethenylpyrrole-2,5-diol?
3-cycloicosyl-1-ethenylpyrrole-2,5-diol has a molecular weight of 403.65 g/mol, XLogP of 8.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloicosyl-1-ethenylpyrrole-2,5-diol is sourced from PubChem (CID 54089124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).