3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one

C11H19NO — CID 116570154

IUPAC3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one
SMILESC=C(CC)CC(=O)C1(C)CCNC1
InChIInChI=1S/C11H19NO/c1-4-9(2)7-10(13)11(3)5-6-12-8-11/h12H,2,4-8H2,1,3H3
InChIKeyPYSLZEGYJGEKDB-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.91
Rot. Bonds4

About 3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one

3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one (PubChem CID 116570154) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one.

Molecular Properties

Compound Name3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one
PubChem CID116570154
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one
SMILESC=C(CC)CC(=O)C1(C)CCNC1
InChIInChI=1S/C11H19NO/c1-4-9(2)7-10(13)11(3)5-6-12-8-11/h12H,2,4-8H2,1,3H3
InChIKeyPYSLZEGYJGEKDB-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one?
The IUPAC name of 3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one (CID 116570154) is 3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one.
What is the SMILES notation for 3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one?
The canonical SMILES for 3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one is C=C(CC)CC(=O)C1(C)CCNC1.
What is the InChIKey of 3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one?
The InChIKey is PYSLZEGYJGEKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-9(2)7-10(13)11(3)5-6-12-8-11/h12H,2,4-8H2,1,3H3.
What are the key properties of 3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one?
3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one has a molecular weight of 181.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one is sourced from PubChem (CID 116570154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).