4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid

C17H19NO6 — CID 66678764

IUPAC4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid
SMILESCC(C)(C(=O)O)C(C)(C)C(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19NO6/c1-16(2,17(3,4)15(23)24)11(14(21)22)18-12(19)9-7-5-6-8-10(9)13(18)20/h5-8,11H,1-4H3,(H,21,22)(H,23,24)
InChIKeyYIBPKYOTBXVHIV-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.87
Rot. Bonds5

About 4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid

4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid (PubChem CID 66678764) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid
PubChem CID66678764
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid
SMILESCC(C)(C(=O)O)C(C)(C)C(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19NO6/c1-16(2,17(3,4)15(23)24)11(14(21)22)18-12(19)9-7-5-6-8-10(9)13(18)20/h5-8,11H,1-4H3,(H,21,22)(H,23,24)
InChIKeyYIBPKYOTBXVHIV-UHFFFAOYSA-N
XLogP1.87
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid (CID 66678764) is 4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid is CC(C)(C(=O)O)C(C)(C)C(C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid?
The InChIKey is YIBPKYOTBXVHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-16(2,17(3,4)15(23)24)11(14(21)22)18-12(19)9-7-5-6-8-10(9)13(18)20/h5-8,11H,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid?
4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid has a molecular weight of 333.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-2,2,3,3-tetramethylpentanedioic acid is sourced from PubChem (CID 66678764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).