5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one

C14H24N2O3 — CID 66830790

IUPAC5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one
SMILESC=CN1CCCC1=O.CC(=CCCN(C)C)C(=O)O
InChIInChI=1S/C8H15NO2.C6H9NO/c1-7(8(10)11)5-4-6-9(2)3;1-2-7-5-3-4-6(7)8/h5H,4,6H2,1-3H3,(H,10,11);2H,1,3-5H2
InChIKeyKLDAALHJFPOCLF-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.72
Rot. Bonds5

About 5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one

5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one (PubChem CID 66830790) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one
PubChem CID66830790
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one
SMILESC=CN1CCCC1=O.CC(=CCCN(C)C)C(=O)O
InChIInChI=1S/C8H15NO2.C6H9NO/c1-7(8(10)11)5-4-6-9(2)3;1-2-7-5-3-4-6(7)8/h5H,4,6H2,1-3H3,(H,10,11);2H,1,3-5H2
InChIKeyKLDAALHJFPOCLF-UHFFFAOYSA-N
XLogP1.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
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 5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one?
The IUPAC name of 5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one (CID 66830790) is 5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one.
What is the SMILES notation for 5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one?
The canonical SMILES for 5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one is C=CN1CCCC1=O.CC(=CCCN(C)C)C(=O)O.
What is the InChIKey of 5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one?
The InChIKey is KLDAALHJFPOCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C6H9NO/c1-7(8(10)11)5-4-6-9(2)3;1-2-7-5-3-4-6(7)8/h5H,4,6H2,1-3H3,(H,10,11);2H,1,3-5H2.
What are the key properties of 5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one?
5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one has a molecular weight of 268.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-methylpent-2-enoic acid;1-ethenylpyrrolidin-2-one is sourced from PubChem (CID 66830790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).