4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid

C14H15NO7 — CID 101408331

About 4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid

4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid (PubChem CID 101408331) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is 4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid
• PubChem CID: 101408331
• Molecular Formula: C14H15NO7
• Molecular Weight: 309.27 g/mol
• Exact Mass: 309.08
• IUPAC Name: 4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)OCCN1C(=O)C2C3C=CC(O3)C2C1=O
• InChI: InChI=1S/C14H15NO7/c16-9(17)3-4-10(18)21-6-5-15-13(19)11-7-1-2-8(22-7)12(11)14(15)20/h1-2,7-8,11-12H,3-6H2,(H,16,17)
• InChIKey: ANLRZVOAJZKWCX-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.27
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid (CID 101408331) is 4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCCN1C(=O)C2C3C=CC(O3)C2C1=O.

What is the InChIKey of 4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid?

The InChIKey is ANLRZVOAJZKWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7/c16-9(17)3-4-10(18)21-6-5-15-13(19)11-7-1-2-8(22-7)12(11)14(15)20/h1-2,7-8,11-12H,3-6H2,(H,16,17).

What are the key properties of 4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid?

4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid has a molecular weight of 309.27 g/mol, XLogP of -0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 101408331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).