2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid

C13H21NO4 — CID 78918795

IUPAC2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)N1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H21NO4/c1-5-13(6-2,11(17)18)14-9(15)7-12(3,4)8-10(14)16/h5-8H2,1-4H3,(H,17,18)
InChIKeyVRTFCMCAYGVNDC-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.80
Rot. Bonds4

About 2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid

2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid (PubChem CID 78918795) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid
PubChem CID78918795
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)N1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H21NO4/c1-5-13(6-2,11(17)18)14-9(15)7-12(3,4)8-10(14)16/h5-8H2,1-4H3,(H,17,18)
InChIKeyVRTFCMCAYGVNDC-UHFFFAOYSA-N
XLogP1.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid?
The IUPAC name of 2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid (CID 78918795) is 2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid?
The canonical SMILES for 2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid is CCC(CC)(C(=O)O)N1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid?
The InChIKey is VRTFCMCAYGVNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-13(6-2,11(17)18)14-9(15)7-12(3,4)8-10(14)16/h5-8H2,1-4H3,(H,17,18).
What are the key properties of 2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid?
2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-ethylbutanoic acid is sourced from PubChem (CID 78918795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).