2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H19NO3 — CID 2975751

IUPAC2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOCCN1C(=O)C2CC(C)=C(C)CC2C1=O
InChIInChI=1S/C13H19NO3/c1-8-6-10-11(7-9(8)2)13(16)14(12(10)15)4-5-17-3/h10-11H,4-7H2,1-3H3
InChIKeyYIYFNJPFBFNQMI-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.36
Rot. Bonds3

About 2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2975751) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2975751
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOCCN1C(=O)C2CC(C)=C(C)CC2C1=O
InChIInChI=1S/C13H19NO3/c1-8-6-10-11(7-9(8)2)13(16)14(12(10)15)4-5-17-3/h10-11H,4-7H2,1-3H3
InChIKeyYIYFNJPFBFNQMI-UHFFFAOYSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
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-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2975751) is 2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COCCN1C(=O)C2CC(C)=C(C)CC2C1=O.
What is the InChIKey of 2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YIYFNJPFBFNQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-6-10-11(7-9(8)2)13(16)14(12(10)15)4-5-17-3/h10-11H,4-7H2,1-3H3.
What are the key properties of 2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 237.30 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2975751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).