2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid

C23H33NO4 — CID 129267761

IUPAC2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCCC(C)(CCC)C(CC)(CC)CN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C23H33NO4/c1-6-12-22(5,13-7-2)23(8-3,9-4)15-24-19(25)17-11-10-16(21(27)28)14-18(17)20(24)26/h10-11,14H,6-9,12-13,15H2,1-5H3,(H,27,28)
InChIKeyBSFRLYYQMNWQAH-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.39
Rot. Bonds10

About 2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 129267761) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID129267761
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCCC(C)(CCC)C(CC)(CC)CN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C23H33NO4/c1-6-12-22(5,13-7-2)23(8-3,9-4)15-24-19(25)17-11-10-16(21(27)28)14-18(17)20(24)26/h10-11,14H,6-9,12-13,15H2,1-5H3,(H,27,28)
InChIKeyBSFRLYYQMNWQAH-UHFFFAOYSA-N
XLogP5.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.39
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-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 129267761) is 2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid is CCCC(C)(CCC)C(CC)(CC)CN1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is BSFRLYYQMNWQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4/c1-6-12-22(5,13-7-2)23(8-3,9-4)15-24-19(25)17-11-10-16(21(27)28)14-18(17)20(24)26/h10-11,14H,6-9,12-13,15H2,1-5H3,(H,27,28).
What are the key properties of 2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 387.52 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 129267761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).