2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid

C16H19NO4 — CID 103429652

IUPAC2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1C(=O)c2c(C)ccc(C)c2C1=O
InChIInChI=1S/C16H19NO4/c1-5-8(2)13(16(20)21)17-14(18)11-9(3)6-7-10(4)12(11)15(17)19/h6-8,13H,5H2,1-4H3,(H,20,21)
InChIKeyZVHVNVSPFQNLTD-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.40
Rot. Bonds4

About 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid

2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid (PubChem CID 103429652) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
PubChem CID103429652
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1C(=O)c2c(C)ccc(C)c2C1=O
InChIInChI=1S/C16H19NO4/c1-5-8(2)13(16(20)21)17-14(18)11-9(3)6-7-10(4)12(11)15(17)19/h6-8,13H,5H2,1-4H3,(H,20,21)
InChIKeyZVHVNVSPFQNLTD-UHFFFAOYSA-N
XLogP2.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.40
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-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
The IUPAC name of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid (CID 103429652) is 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid.
What is the SMILES notation for 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
The canonical SMILES for 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid is CCC(C)C(C(=O)O)N1C(=O)c2c(C)ccc(C)c2C1=O.
What is the InChIKey of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
The InChIKey is ZVHVNVSPFQNLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-5-8(2)13(16(20)21)17-14(18)11-9(3)6-7-10(4)12(11)15(17)19/h6-8,13H,5H2,1-4H3,(H,20,21).
What are the key properties of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid is sourced from PubChem (CID 103429652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).