2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine

C12H23NO — CID 164922206

IUPAC2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine
SMILESCOC1CC(/C=C/C(C)(C)C)N(C)C1
InChIInChI=1S/C12H23NO/c1-12(2,3)7-6-10-8-11(14-5)9-13(10)4/h6-7,10-11H,8-9H2,1-5H3/b7-6+
InChIKeyIYFINBYCMXLWAB-VOTSOKGWSA-N
MW197.32 g/mol
LogP2.31
Rot. Bonds2

About 2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine

2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine (PubChem CID 164922206) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine.

Molecular Properties

Compound Name2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine
PubChem CID164922206
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine
SMILESCOC1CC(/C=C/C(C)(C)C)N(C)C1
InChIInChI=1S/C12H23NO/c1-12(2,3)7-6-10-8-11(14-5)9-13(10)4/h6-7,10-11H,8-9H2,1-5H3/b7-6+
InChIKeyIYFINBYCMXLWAB-VOTSOKGWSA-N
XLogP2.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine?
The IUPAC name of 2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine (CID 164922206) is 2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine.
What is the SMILES notation for 2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine?
The canonical SMILES for 2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine is COC1CC(/C=C/C(C)(C)C)N(C)C1.
What is the InChIKey of 2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine?
The InChIKey is IYFINBYCMXLWAB-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H23NO/c1-12(2,3)7-6-10-8-11(14-5)9-13(10)4/h6-7,10-11H,8-9H2,1-5H3/b7-6+.
What are the key properties of 2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine?
2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine has a molecular weight of 197.32 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,3-dimethylbut-1-enyl]-4-methoxy-1-methylpyrrolidine is sourced from PubChem (CID 164922206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).