2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole

C11H17N — CID 146324112

IUPAC2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole
SMILESCn1cccc1/C=C/C(C)(C)C
InChIInChI=1S/C11H17N/c1-11(2,3)8-7-10-6-5-9-12(10)4/h5-9H,1-4H3/b8-7+
InChIKeyTURMZRMWWNWARS-BQYQJAHWSA-N
MW163.26 g/mol
LogP3.08
Rot. Bonds1

About 2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole

2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole (PubChem CID 146324112) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole.

Molecular Properties

Compound Name2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole
PubChem CID146324112
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole
SMILESCn1cccc1/C=C/C(C)(C)C
InChIInChI=1S/C11H17N/c1-11(2,3)8-7-10-6-5-9-12(10)4/h5-9H,1-4H3/b8-7+
InChIKeyTURMZRMWWNWARS-BQYQJAHWSA-N
XLogP3.08
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole?
The IUPAC name of 2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole (CID 146324112) is 2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole.
What is the SMILES notation for 2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole?
The canonical SMILES for 2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole is Cn1cccc1/C=C/C(C)(C)C.
What is the InChIKey of 2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole?
The InChIKey is TURMZRMWWNWARS-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H17N/c1-11(2,3)8-7-10-6-5-9-12(10)4/h5-9H,1-4H3/b8-7+.
What are the key properties of 2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole?
2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole has a molecular weight of 163.26 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,3-dimethylbut-1-enyl]-1-methylpyrrole is sourced from PubChem (CID 146324112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).