1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol

C33H61NO3 — CID 54231650

IUPAC1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol
SMILESCCCCCCCCCCCCCC=C(CCCCCCCCCCCCC)c1cc(O)n(CO)c1O
InChIInChI=1S/C33H61NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30(31-28-32(36)34(29-35)33(31)37)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,35-37H,3-26,29H2,1-2H3
InChIKeyQJRTXSLRAQJDKB-UHFFFAOYSA-N
MW519.86 g/mol
LogP10.63
Rot. Bonds26

About 1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol

1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol (PubChem CID 54231650) has the molecular formula C33H61NO3 and a molecular weight of 519.86 g/mol. Its IUPAC name is 1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol
PubChem CID54231650
Molecular FormulaC33H61NO3
Molecular Weight519.86 g/mol
Exact Mass519.47
IUPAC Name1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol
SMILESCCCCCCCCCCCCCC=C(CCCCCCCCCCCCC)c1cc(O)n(CO)c1O
InChIInChI=1S/C33H61NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30(31-28-32(36)34(29-35)33(31)37)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,35-37H,3-26,29H2,1-2H3
InChIKeyQJRTXSLRAQJDKB-UHFFFAOYSA-N
XLogP10.63
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.86
LogP ≤ 510.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
1-Methyl-3-[(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl)methyl]pyrrole-2,5-diol
CID 123261653
1-Methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol
CID 123479750
3-Hexyl-2,5-dihydroxypyrrole-1-carbonitrile
CID 53632491
1-(2-Hydroxyethyl)-3-octadec-1-enylpyrrole-2,5-diol
CID 53635242
3-hexadecan-3-yl-1H-pyrrole-2,5-diol
CID 53647836
4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 53678087
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 1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol?
The IUPAC name of 1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol (CID 54231650) is 1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol.
What is the SMILES notation for 1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol?
The canonical SMILES for 1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol is CCCCCCCCCCCCCC=C(CCCCCCCCCCCCC)c1cc(O)n(CO)c1O.
What is the InChIKey of 1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol?
The InChIKey is QJRTXSLRAQJDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30(31-28-32(36)34(29-35)33(31)37)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,35-37H,3-26,29H2,1-2H3.
What are the key properties of 1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol?
1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol has a molecular weight of 519.86 g/mol, XLogP of 10.63, 26 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-3-octacos-14-en-14-ylpyrrole-2,5-diol is sourced from PubChem (CID 54231650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).