2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H19NO3 — CID 113294587

IUPAC2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)(CO)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H19NO3/c1-13(2,8-15)7-14-11(16)9-5-3-4-6-10(9)12(14)17/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyUQTSQXHQKIWKSZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.96
Rot. Bonds3

About 2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 113294587) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID113294587
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)(CO)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H19NO3/c1-13(2,8-15)7-14-11(16)9-5-3-4-6-10(9)12(14)17/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyUQTSQXHQKIWKSZ-UHFFFAOYSA-N
XLogP0.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 113294587) is 2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)(CO)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UQTSQXHQKIWKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,8-15)7-14-11(16)9-5-3-4-6-10(9)12(14)17/h3-4,9-10,15H,5-8H2,1-2H3.
What are the key properties of 2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 237.30 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 113294587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).