3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol

C15H27NO2 — CID 57264509

IUPAC3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol
SMILESCCCCCCC(C)c1c(O)[nH]c(O)c1CCC
InChIInChI=1S/C15H27NO2/c1-4-6-7-8-10-11(3)13-12(9-5-2)14(17)16-15(13)18/h11,16-18H,4-10H2,1-3H3
InChIKeyGVQYEPIBFZPGDA-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.45
Rot. Bonds8

About 3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol

3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol (PubChem CID 57264509) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol
PubChem CID57264509
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol
SMILESCCCCCCC(C)c1c(O)[nH]c(O)c1CCC
InChIInChI=1S/C15H27NO2/c1-4-6-7-8-10-11(3)13-12(9-5-2)14(17)16-15(13)18/h11,16-18H,4-10H2,1-3H3
InChIKeyGVQYEPIBFZPGDA-UHFFFAOYSA-N
XLogP4.45
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.45
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-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol?
The IUPAC name of 3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol (CID 57264509) is 3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol is CCCCCCC(C)c1c(O)[nH]c(O)c1CCC.
What is the InChIKey of 3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol?
The InChIKey is GVQYEPIBFZPGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-4-6-7-8-10-11(3)13-12(9-5-2)14(17)16-15(13)18/h11,16-18H,4-10H2,1-3H3.
What are the key properties of 3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol?
3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol has a molecular weight of 253.39 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-2-yl-4-propyl-1H-pyrrole-2,5-diol is sourced from PubChem (CID 57264509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).