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

C14H25NO3 — CID 153380634

IUPAC2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one
SMILESCC(C)(C)C=O.COC1C(C(C)C)=CC(=O)N1C
InChIInChI=1S/C9H15NO2.C5H10O/c1-6(2)7-5-8(11)10(3)9(7)12-4;1-5(2,3)4-6/h5-6,9H,1-4H3;4H,1-3H3
InChIKeyOQQRYOVETTYPEH-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.24
Rot. Bonds2

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

2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one (PubChem CID 153380634) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one
PubChem CID153380634
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one
SMILESCC(C)(C)C=O.COC1C(C(C)C)=CC(=O)N1C
InChIInChI=1S/C9H15NO2.C5H10O/c1-6(2)7-5-8(11)10(3)9(7)12-4;1-5(2,3)4-6/h5-6,9H,1-4H3;4H,1-3H3
InChIKeyOQQRYOVETTYPEH-UHFFFAOYSA-N
XLogP2.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one?
The IUPAC name of 2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one (CID 153380634) is 2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one is CC(C)(C)C=O.COC1C(C(C)C)=CC(=O)N1C.
What is the InChIKey of 2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one?
The InChIKey is OQQRYOVETTYPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C5H10O/c1-6(2)7-5-8(11)10(3)9(7)12-4;1-5(2,3)4-6/h5-6,9H,1-4H3;4H,1-3H3.
What are the key properties of 2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one?
2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one has a molecular weight of 255.36 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanal;2-methoxy-1-methyl-3-propan-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 153380634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).