3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one

C11H19NO — CID 54458389

IUPAC3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=CC(C)(C)CC(=O)N1CCCC1
InChIInChI=1S/C11H19NO/c1-4-11(2,3)9-10(13)12-7-5-6-8-12/h4H,1,5-9H2,2-3H3
InChIKeyWZVKMUFPSBRUCC-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.21
Rot. Bonds3

About 3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one

3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one (PubChem CID 54458389) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one
PubChem CID54458389
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=CC(C)(C)CC(=O)N1CCCC1
InChIInChI=1S/C11H19NO/c1-4-11(2,3)9-10(13)12-7-5-6-8-12/h4H,1,5-9H2,2-3H3
InChIKeyWZVKMUFPSBRUCC-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one?
The IUPAC name of 3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one (CID 54458389) is 3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one.
What is the SMILES notation for 3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one?
The canonical SMILES for 3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one is C=CC(C)(C)CC(=O)N1CCCC1.
What is the InChIKey of 3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one?
The InChIKey is WZVKMUFPSBRUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-11(2,3)9-10(13)12-7-5-6-8-12/h4H,1,5-9H2,2-3H3.
What are the key properties of 3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one?
3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one is sourced from PubChem (CID 54458389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).