1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid

C12H19NO4 — CID 69379458

IUPAC1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid
SMILESC=CN1CCCC1=O.CC(=CC(C)O)C(=O)O
InChIInChI=1S/C6H9NO.C6H10O3/c1-2-7-5-3-4-6(7)8;1-4(6(8)9)3-5(2)7/h2H,1,3-5H2;3,5,7H,1-2H3,(H,8,9)
InChIKeyLTAPKIOYXQRZKK-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.15
Rot. Bonds3

About 1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid

1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid (PubChem CID 69379458) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid
PubChem CID69379458
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid
SMILESC=CN1CCCC1=O.CC(=CC(C)O)C(=O)O
InChIInChI=1S/C6H9NO.C6H10O3/c1-2-7-5-3-4-6(7)8;1-4(6(8)9)3-5(2)7/h2H,1,3-5H2;3,5,7H,1-2H3,(H,8,9)
InChIKeyLTAPKIOYXQRZKK-UHFFFAOYSA-N
XLogP1.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid?
The IUPAC name of 1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid (CID 69379458) is 1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid is C=CN1CCCC1=O.CC(=CC(C)O)C(=O)O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid?
The InChIKey is LTAPKIOYXQRZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO.C6H10O3/c1-2-7-5-3-4-6(7)8;1-4(6(8)9)3-5(2)7/h2H,1,3-5H2;3,5,7H,1-2H3,(H,8,9).
What are the key properties of 1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid?
1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;4-hydroxy-2-methylpent-2-enoic acid is sourced from PubChem (CID 69379458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).