3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol

C21H37NO3 — CID 54291508

IUPAC3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCC=C(CCC)c1cc(O)n(CO)c1O
InChIInChI=1S/C21H37NO3/c1-3-5-6-7-8-9-10-11-12-13-15-18(14-4-2)19-16-20(24)22(17-23)21(19)25/h15-16,23-25H,3-14,17H2,1-2H3
InChIKeyRXVAIXXGZAEBNW-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.95
Rot. Bonds14

About 3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol

3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol (PubChem CID 54291508) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is 3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol
PubChem CID54291508
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCC=C(CCC)c1cc(O)n(CO)c1O
InChIInChI=1S/C21H37NO3/c1-3-5-6-7-8-9-10-11-12-13-15-18(14-4-2)19-16-20(24)22(17-23)21(19)25/h15-16,23-25H,3-14,17H2,1-2H3
InChIKeyRXVAIXXGZAEBNW-UHFFFAOYSA-N
XLogP5.95
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.95
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-[2-(4-Fluorophenyl)ethyl]pyrrole-2,5-diol
CID 90738632
1-[(4-Fluorophenyl)methyl]pyrrole-2,5-diol
CID 91345057
1-Benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
CID 91401042
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
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
3-hexadecan-3-yl-1H-pyrrole-2,5-diol
CID 53647836

Frequently Asked Questions

What is the IUPAC name of 3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol?
The IUPAC name of 3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol (CID 54291508) is 3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol?
The canonical SMILES for 3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol is CCCCCCCCCCCC=C(CCC)c1cc(O)n(CO)c1O.
What is the InChIKey of 3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol?
The InChIKey is RXVAIXXGZAEBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3/c1-3-5-6-7-8-9-10-11-12-13-15-18(14-4-2)19-16-20(24)22(17-23)21(19)25/h15-16,23-25H,3-14,17H2,1-2H3.
What are the key properties of 3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol?
3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol has a molecular weight of 351.53 g/mol, XLogP of 5.95, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadec-4-en-4-yl-1-(hydroxymethyl)pyrrole-2,5-diol is sourced from PubChem (CID 54291508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).