3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol

C20H37NO2 — CID 54409067

IUPAC3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol
SMILESCCCCCCCCCCCCC(CC)Cc1cc(O)[nH]c1O
InChIInChI=1S/C20H37NO2/c1-3-5-6-7-8-9-10-11-12-13-14-17(4-2)15-18-16-19(22)21-20(18)23/h16-17,21-23H,3-15H2,1-2H3
InChIKeyVSUYLLUMJYXSOF-UHFFFAOYSA-N
MW323.52 g/mol
LogP6.31
Rot. Bonds14

About 3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol

3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol (PubChem CID 54409067) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is 3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol
PubChem CID54409067
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol
SMILESCCCCCCCCCCCCC(CC)Cc1cc(O)[nH]c1O
InChIInChI=1S/C20H37NO2/c1-3-5-6-7-8-9-10-11-12-13-14-17(4-2)15-18-16-19(22)21-20(18)23/h16-17,21-23H,3-15H2,1-2H3
InChIKeyVSUYLLUMJYXSOF-UHFFFAOYSA-N
XLogP6.31
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 56.31
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol (CID 54409067) is 3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol is CCCCCCCCCCCCC(CC)Cc1cc(O)[nH]c1O.
What is the InChIKey of 3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol?
The InChIKey is VSUYLLUMJYXSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO2/c1-3-5-6-7-8-9-10-11-12-13-14-17(4-2)15-18-16-19(22)21-20(18)23/h16-17,21-23H,3-15H2,1-2H3.
What are the key properties of 3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol?
3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol has a molecular weight of 323.52 g/mol, XLogP of 6.31, 14 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyltetradecyl)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 54409067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).