1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol

C23H41NO3 — CID 54050775

IUPAC1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol
SMILESCCCCCCCCCCCC=C(CCCCC)c1cc(O)n(CO)c1O
InChIInChI=1S/C23H41NO3/c1-3-5-7-8-9-10-11-12-13-15-17-20(16-14-6-4-2)21-18-22(26)24(19-25)23(21)27/h17-18,25-27H,3-16,19H2,1-2H3
InChIKeyLSSDHXZKUDIVHH-UHFFFAOYSA-N
MW379.59 g/mol
LogP6.73
Rot. Bonds16

About 1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol

1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol (PubChem CID 54050775) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is 1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol
PubChem CID54050775
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Name1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol
SMILESCCCCCCCCCCCC=C(CCCCC)c1cc(O)n(CO)c1O
InChIInChI=1S/C23H41NO3/c1-3-5-7-8-9-10-11-12-13-15-17-20(16-14-6-4-2)21-18-22(26)24(19-25)23(21)27/h17-18,25-27H,3-16,19H2,1-2H3
InChIKeyLSSDHXZKUDIVHH-UHFFFAOYSA-N
XLogP6.73
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 56.73
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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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol?
The IUPAC name of 1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol (CID 54050775) is 1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol.
What is the SMILES notation for 1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol?
The canonical SMILES for 1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol is CCCCCCCCCCCC=C(CCCCC)c1cc(O)n(CO)c1O.
What is the InChIKey of 1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol?
The InChIKey is LSSDHXZKUDIVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO3/c1-3-5-7-8-9-10-11-12-13-15-17-20(16-14-6-4-2)21-18-22(26)24(19-25)23(21)27/h17-18,25-27H,3-16,19H2,1-2H3.
What are the key properties of 1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol?
1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol has a molecular weight of 379.59 g/mol, XLogP of 6.73, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-3-octadec-6-en-6-ylpyrrole-2,5-diol is sourced from PubChem (CID 54050775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).