2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione

C17H23NO3 — CID 107155469

IUPAC2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione
SMILESCc1ccc(C)c2c1C(=O)N(CC(O)CC(C)(C)C)C2=O
InChIInChI=1S/C17H23NO3/c1-10-6-7-11(2)14-13(10)15(20)18(16(14)21)9-12(19)8-17(3,4)5/h6-7,12,19H,8-9H2,1-5H3
InChIKeyOAFGUPWUIGMLFV-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.70
Rot. Bonds3

About 2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione

2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione (PubChem CID 107155469) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione
PubChem CID107155469
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione
SMILESCc1ccc(C)c2c1C(=O)N(CC(O)CC(C)(C)C)C2=O
InChIInChI=1S/C17H23NO3/c1-10-6-7-11(2)14-13(10)15(20)18(16(14)21)9-12(19)8-17(3,4)5/h6-7,12,19H,8-9H2,1-5H3
InChIKeyOAFGUPWUIGMLFV-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.70
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-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione (CID 107155469) is 2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione is Cc1ccc(C)c2c1C(=O)N(CC(O)CC(C)(C)C)C2=O.
What is the InChIKey of 2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione?
The InChIKey is OAFGUPWUIGMLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-10-6-7-11(2)14-13(10)15(20)18(16(14)21)9-12(19)8-17(3,4)5/h6-7,12,19H,8-9H2,1-5H3.
What are the key properties of 2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione?
2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione has a molecular weight of 289.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4,4-dimethylpentyl)-4,7-dimethylisoindole-1,3-dione is sourced from PubChem (CID 107155469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).