2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one

C13H23NO3 — CID 153380642

IUPAC2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one
SMILESCC(C)(C)C=O.CCC1=CC(=O)N(C)C1OC
InChIInChI=1S/C8H13NO2.C5H10O/c1-4-6-5-7(10)9(2)8(6)11-3;1-5(2,3)4-6/h5,8H,4H2,1-3H3;4H,1-3H3
InChIKeyAWQVYACFUZQIRR-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.00
Rot. Bonds2

About 2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one

2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one (PubChem CID 153380642) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one
PubChem CID153380642
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one
SMILESCC(C)(C)C=O.CCC1=CC(=O)N(C)C1OC
InChIInChI=1S/C8H13NO2.C5H10O/c1-4-6-5-7(10)9(2)8(6)11-3;1-5(2,3)4-6/h5,8H,4H2,1-3H3;4H,1-3H3
InChIKeyAWQVYACFUZQIRR-UHFFFAOYSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-diethyl-3-[(Z)-3-methoxyprop-1-enyl]-2H-pyrrol-5-one
CID 126748481
(4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
CID 135170494
(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
CID 135170541
(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) 2-methylpropanoate
CID 135170562
(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) propanoate
CID 135170571
(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate
CID 135170643
(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
CID 135170668
(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2-methylpropanoate
CID 135170675
(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) propanoate
CID 135170696
(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate
CID 135170747
(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate
CID 135170751
(4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) butanoate
CID 135170755

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one?
The IUPAC name of 2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one (CID 153380642) is 2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one?
The canonical SMILES for 2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one is CC(C)(C)C=O.CCC1=CC(=O)N(C)C1OC.
What is the InChIKey of 2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one?
The InChIKey is AWQVYACFUZQIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.C5H10O/c1-4-6-5-7(10)9(2)8(6)11-3;1-5(2,3)4-6/h5,8H,4H2,1-3H3;4H,1-3H3.
What are the key properties of 2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one?
2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one has a molecular weight of 241.33 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanal;3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 153380642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).