1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol

C25H47NO4 — CID 54304810

IUPAC1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)n1c(O)ccc1O
InChIInChI=1S/C25H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30-22-23(21-27)26-24(28)18-19-25(26)29/h18-19,23,27-29H,2-17,20-22H2,1H3
InChIKeySGTGKBANKXBRCB-UHFFFAOYSA-N
MW425.65 g/mol
LogP6.71
Rot. Bonds21

About 1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol

1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol (PubChem CID 54304810) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is 1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol
PubChem CID54304810
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Name1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)n1c(O)ccc1O
InChIInChI=1S/C25H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30-22-23(21-27)26-24(28)18-19-25(26)29/h18-19,23,27-29H,2-17,20-22H2,1H3
InChIKeySGTGKBANKXBRCB-UHFFFAOYSA-N
XLogP6.71
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione
CID 163260011
1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile
CID 163584838
2-decylsulfanyl-3-dodecoxypropan-1-ol
CID 57189516
2-(decoxymethyl)propane-1,3-diol
CID 138675067
2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one
CID 167021975
2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]-3H-isoindol-1-one
CID 163260144
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
2-methyl-3-undecoxypropan-1-ol
CID 138675065
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
3-heptoxypropane-1,2-diol;hydrate
CID 22908564

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol?
The IUPAC name of 1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol (CID 54304810) is 1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol is CCCCCCCCCCCCCCCCCCOCC(CO)n1c(O)ccc1O.
What is the InChIKey of 1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol?
The InChIKey is SGTGKBANKXBRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30-22-23(21-27)26-24(28)18-19-25(26)29/h18-19,23,27-29H,2-17,20-22H2,1H3.
What are the key properties of 1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol?
1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol has a molecular weight of 425.65 g/mol, XLogP of 6.71, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol is sourced from PubChem (CID 54304810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).