3-methyl-4-octyl-1H-pyrrole-2,5-diol

C13H23NO2 — CID 57208022

IUPAC3-methyl-4-octyl-1H-pyrrole-2,5-diol
SMILESCCCCCCCCc1c(O)[nH]c(O)c1C
InChIInChI=1S/C13H23NO2/c1-3-4-5-6-7-8-9-11-10(2)12(15)14-13(11)16/h14-16H,3-9H2,1-2H3
InChIKeyRETICJUXUZHSSK-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.64
Rot. Bonds7

About 3-methyl-4-octyl-1H-pyrrole-2,5-diol

3-methyl-4-octyl-1H-pyrrole-2,5-diol (PubChem CID 57208022) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-methyl-4-octyl-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-methyl-4-octyl-1H-pyrrole-2,5-diol
PubChem CID57208022
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-methyl-4-octyl-1H-pyrrole-2,5-diol
SMILESCCCCCCCCc1c(O)[nH]c(O)c1C
InChIInChI=1S/C13H23NO2/c1-3-4-5-6-7-8-9-11-10(2)12(15)14-13(11)16/h14-16H,3-9H2,1-2H3
InChIKeyRETICJUXUZHSSK-UHFFFAOYSA-N
XLogP3.64
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,7-dihydro-2H-isoindole-1,3-diol
CID 53631027
4,5,6,7-tetrahydro-2H-isoindole-1,3-diol
CID 53631539
1-Methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 53724739
3-dodecyl-1H-pyrrole-2,5-diol
CID 53901811
4-Azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 54009209
8-Fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123233301
3-cyclohexyl-1H-pyrrole-2,5-diol
CID 54165488
1,7,8,9,10-Pentamethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54172418
3-ethenyl-4-ethyl-1H-pyrrole-2,5-diol
CID 54515667
8-Methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90872933
4-Azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53631084
4,5-dihydro-2H-isoindole-1,3-diol
CID 53631313

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-octyl-1H-pyrrole-2,5-diol?
The IUPAC name of 3-methyl-4-octyl-1H-pyrrole-2,5-diol (CID 57208022) is 3-methyl-4-octyl-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-methyl-4-octyl-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-methyl-4-octyl-1H-pyrrole-2,5-diol is CCCCCCCCc1c(O)[nH]c(O)c1C.
What is the InChIKey of 3-methyl-4-octyl-1H-pyrrole-2,5-diol?
The InChIKey is RETICJUXUZHSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-4-5-6-7-8-9-11-10(2)12(15)14-13(11)16/h14-16H,3-9H2,1-2H3.
What are the key properties of 3-methyl-4-octyl-1H-pyrrole-2,5-diol?
3-methyl-4-octyl-1H-pyrrole-2,5-diol has a molecular weight of 225.33 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-octyl-1H-pyrrole-2,5-diol is sourced from PubChem (CID 57208022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).