2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid

C15H15NO6 — CID 19812261

IUPAC2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO6/c1-2-22-12(17)8-7-11(15(20)21)16-13(18)9-5-3-4-6-10(9)14(16)19/h3-6,11H,2,7-8H2,1H3,(H,20,21)
InChIKeyPLULWAHYICGVGH-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.08
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid

2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid (PubChem CID 19812261) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
PubChem CID19812261
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO6/c1-2-22-12(17)8-7-11(15(20)21)16-13(18)9-5-3-4-6-10(9)14(16)19/h3-6,11H,2,7-8H2,1H3,(H,20,21)
InChIKeyPLULWAHYICGVGH-UHFFFAOYSA-N
XLogP1.08
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 18640718
6-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-5-oxoheptanoic acid;methane
CID 158816585
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 2850261

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid (CID 19812261) is 2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid is CCOC(=O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid?
The InChIKey is PLULWAHYICGVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6/c1-2-22-12(17)8-7-11(15(20)21)16-13(18)9-5-3-4-6-10(9)14(16)19/h3-6,11H,2,7-8H2,1H3,(H,20,21).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid?
2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid has a molecular weight of 305.29 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 19812261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).