1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole

C11H19NO — CID 64604508

IUPAC1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole
SMILESCOCCC(C)n1c(C)ccc1C
InChIInChI=1S/C11H19NO/c1-9-5-6-10(2)12(9)11(3)7-8-13-4/h5-6,11H,7-8H2,1-4H3
InChIKeyCPKNXWOWIXVSOY-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.70
Rot. Bonds4

About 1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole

1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole (PubChem CID 64604508) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole
PubChem CID64604508
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole
SMILESCOCCC(C)n1c(C)ccc1C
InChIInChI=1S/C11H19NO/c1-9-5-6-10(2)12(9)11(3)7-8-13-4/h5-6,11H,7-8H2,1-4H3
InChIKeyCPKNXWOWIXVSOY-UHFFFAOYSA-N
XLogP2.70
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole (CID 64604508) is 1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole is COCCC(C)n1c(C)ccc1C.
What is the InChIKey of 1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole?
The InChIKey is CPKNXWOWIXVSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-9-5-6-10(2)12(9)11(3)7-8-13-4/h5-6,11H,7-8H2,1-4H3.
What are the key properties of 1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole?
1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole has a molecular weight of 181.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole is sourced from PubChem (CID 64604508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).