3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one

C12H19NO — CID 71421679

IUPAC3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one
SMILESC=CCCC1(CC=C)CCN(C)C1=O
InChIInChI=1S/C12H19NO/c1-4-6-8-12(7-5-2)9-10-13(3)11(12)14/h4-5H,1-2,6-10H2,3H3
InChIKeyPNLDHHLKCLNVLO-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.38
Rot. Bonds5

About 3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one

3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one (PubChem CID 71421679) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one
PubChem CID71421679
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one
SMILESC=CCCC1(CC=C)CCN(C)C1=O
InChIInChI=1S/C12H19NO/c1-4-6-8-12(7-5-2)9-10-13(3)11(12)14/h4-5H,1-2,6-10H2,3H3
InChIKeyPNLDHHLKCLNVLO-UHFFFAOYSA-N
XLogP2.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.38
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-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one?
The IUPAC name of 3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one (CID 71421679) is 3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for 3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for 3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one is C=CCCC1(CC=C)CCN(C)C1=O.
What is the InChIKey of 3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one?
The InChIKey is PNLDHHLKCLNVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-6-8-12(7-5-2)9-10-13(3)11(12)14/h4-5H,1-2,6-10H2,3H3.
What are the key properties of 3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one?
3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one has a molecular weight of 193.29 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-1-methyl-3-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 71421679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).