1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol

C12H21NO2 — CID 90750204

IUPAC1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(CCC(C)(C)C)c1O
InChIInChI=1S/C12H21NO2/c1-8-9(2)11(15)13(10(8)14)7-6-12(3,4)5/h14-15H,6-7H2,1-5H3
InChIKeyDUCZKTYXUNCDKJ-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.95
Rot. Bonds2

About 1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol

1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol (PubChem CID 90750204) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol
PubChem CID90750204
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(CCC(C)(C)C)c1O
InChIInChI=1S/C12H21NO2/c1-8-9(2)11(15)13(10(8)14)7-6-12(3,4)5/h14-15H,6-7H2,1-5H3
InChIKeyDUCZKTYXUNCDKJ-UHFFFAOYSA-N
XLogP2.95
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
CID 90855816
3,4-Dimethyl-1-(trifluoromethyl)pyrrole-2,5-diol
CID 90883535
1-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol
CID 91287767
3,4-Dimethyl-1-propan-2-ylpyrrol-2-ol
CID 134891005
1,3-Dimethylpyrrole-2,5-diol
CID 53675327
3-Ethenyl-1,4-dimethylpyrrole-2,5-diol
CID 53865610
3,4-Dimethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol
CID 53977350
1-(Hydroxymethyl)-3,4-dimethylpyrrole-2,5-diol
CID 54194747
1,3,4-Trimethylpyrrole-2,5-diol
CID 54321733
1-(2,2-Dimethylpropyl)pyrrole-2,5-diol
CID 57126195
3,4-Dimethyl-1-propan-2-ylpyrrole-2,5-diol
CID 90692852
Methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90775462

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol?
The IUPAC name of 1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol (CID 90750204) is 1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol is Cc1c(C)c(O)n(CCC(C)(C)C)c1O.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol?
The InChIKey is DUCZKTYXUNCDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8-9(2)11(15)13(10(8)14)7-6-12(3,4)5/h14-15H,6-7H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol?
1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol has a molecular weight of 211.30 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol is sourced from PubChem (CID 90750204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).