1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol

C24H43NO3 — CID 91407881

IUPAC1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol
SMILESCCCCCCCCC=CCCCCCCCCc1cc(O)n(CCO)c1O
InChIInChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21-23(27)25(19-20-26)24(22)28/h9-10,21,26-28H,2-8,11-20H2,1H3
InChIKeyANTYYCUNMRSCRF-UHFFFAOYSA-N
MW393.61 g/mol
LogP6.47
Rot. Bonds18

About 1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol

1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol (PubChem CID 91407881) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol
PubChem CID91407881
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Name1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol
SMILESCCCCCCCCC=CCCCCCCCCc1cc(O)n(CCO)c1O
InChIInChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21-23(27)25(19-20-26)24(22)28/h9-10,21,26-28H,2-8,11-20H2,1H3
InChIKeyANTYYCUNMRSCRF-UHFFFAOYSA-N
XLogP6.47
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
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
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
1-(1-Cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-3-dodecylpyrrole-2,5-diol
CID 53768141
3-Dodecyl-1-(2,2,4,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53782063

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol?
The IUPAC name of 1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol (CID 91407881) is 1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol?
The canonical SMILES for 1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol is CCCCCCCCC=CCCCCCCCCc1cc(O)n(CCO)c1O.
What is the InChIKey of 1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol?
The InChIKey is ANTYYCUNMRSCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21-23(27)25(19-20-26)24(22)28/h9-10,21,26-28H,2-8,11-20H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol?
1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol has a molecular weight of 393.61 g/mol, XLogP of 6.47, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-octadec-9-enylpyrrole-2,5-diol is sourced from PubChem (CID 91407881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).