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

C23H33NO4 — CID 129268016

IUPAC2-(2,3-diethyl-3-methyl-2-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCCC(C)(CC)C(CC)(CCC)CN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C23H33NO4/c1-6-12-22(5,8-3)23(9-4,13-7-2)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)
InChIKeyJYIIURXXAIYSNK-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.39
Rot. Bonds10

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

2-(2,3-diethyl-3-methyl-2-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 129268016) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-(2,3-diethyl-3-methyl-2-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-diethyl-3-methyl-2-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID129268016
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name2-(2,3-diethyl-3-methyl-2-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCCC(C)(CC)C(CC)(CCC)CN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C23H33NO4/c1-6-12-22(5,8-3)23(9-4,13-7-2)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)
InChIKeyJYIIURXXAIYSNK-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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Related Compounds

2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 129267761
4-(1,3-dioxo-2-propylisoindole-5-carbonyl)benzoic acid
CID 755791
2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16645408
2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 9079192
2-[2-[ethyl(methyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 62640206
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
2-[2-(methanesulfonamido)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 43546286
2-(2-cyclopentylethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 60919511
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 61498776
2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 69277932
2-dodecyl-5-[2-[3-ethyl-15-[5-[2-(3-ethylpentadecan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]pentadecan-3-yl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 88940995

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-diethyl-3-methyl-2-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(2,3-diethyl-3-methyl-2-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 129268016) is 2-(2,3-diethyl-3-methyl-2-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2,3-diethyl-3-methyl-2-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2,3-diethyl-3-methyl-2-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid is CCCC(C)(CC)C(CC)(CCC)CN1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-(2,3-diethyl-3-methyl-2-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is JYIIURXXAIYSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4/c1-6-12-22(5,8-3)23(9-4,13-7-2)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-(2,3-diethyl-3-methyl-2-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(2,3-diethyl-3-methyl-2-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-(2,3-diethyl-3-methyl-2-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 129268016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).