3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol

C21H39NO3 — CID 54064022

IUPAC3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCCCC(CC)c1cc(O)n(CO)c1O
InChIInChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(4-2)19-16-20(24)22(17-23)21(19)25/h16,18,23-25H,3-15,17H2,1-2H3
InChIKeyMBRWWAMFYLYTCV-UHFFFAOYSA-N
MW353.55 g/mol
LogP6.04
Rot. Bonds15

About 3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol

3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol (PubChem CID 54064022) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is 3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol
PubChem CID54064022
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCCCC(CC)c1cc(O)n(CO)c1O
InChIInChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(4-2)19-16-20(24)22(17-23)21(19)25/h16,18,23-25H,3-15,17H2,1-2H3
InChIKeyMBRWWAMFYLYTCV-UHFFFAOYSA-N
XLogP6.04
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 56.04
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 3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol?
The IUPAC name of 3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol (CID 54064022) is 3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol?
The canonical SMILES for 3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol is CCCCCCCCCCCCCC(CC)c1cc(O)n(CO)c1O.
What is the InChIKey of 3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol?
The InChIKey is MBRWWAMFYLYTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-18(4-2)19-16-20(24)22(17-23)21(19)25/h16,18,23-25H,3-15,17H2,1-2H3.
What are the key properties of 3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol?
3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol has a molecular weight of 353.55 g/mol, XLogP of 6.04, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecan-3-yl-1-(hydroxymethyl)pyrrole-2,5-diol is sourced from PubChem (CID 54064022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).