2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine

C13H25NO — CID 143611047

IUPAC2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)C1CCCN1C.CC(C)(C)C=O
InChIInChI=1S/C8H15N.C5H10O/c1-7(2)8-5-4-6-9(8)3;1-5(2,3)4-6/h8H,1,4-6H2,2-3H3;4H,1-3H3
InChIKeyZLUMOEFOHPIQEW-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.89
Rot. Bonds1

About 2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine

2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine (PubChem CID 143611047) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine.

Molecular Properties

Compound Name2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine
PubChem CID143611047
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)C1CCCN1C.CC(C)(C)C=O
InChIInChI=1S/C8H15N.C5H10O/c1-7(2)8-5-4-6-9(8)3;1-5(2,3)4-6/h8H,1,4-6H2,2-3H3;4H,1-3H3
InChIKeyZLUMOEFOHPIQEW-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine?
The IUPAC name of 2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine (CID 143611047) is 2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine.
What is the SMILES notation for 2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine?
The canonical SMILES for 2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine is C=C(C)C1CCCN1C.CC(C)(C)C=O.
What is the InChIKey of 2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine?
The InChIKey is ZLUMOEFOHPIQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.C5H10O/c1-7(2)8-5-4-6-9(8)3;1-5(2,3)4-6/h8H,1,4-6H2,2-3H3;4H,1-3H3.
What are the key properties of 2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine?
2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine has a molecular weight of 211.35 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanal;1-methyl-2-prop-1-en-2-ylpyrrolidine is sourced from PubChem (CID 143611047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).