5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H21NO2 — CID 67269460

IUPAC5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(C(C)(C)C)CC2C1=O
InChIInChI=1S/C15H21NO2/c1-5-8-16-13(17)11-7-6-10(15(2,3)4)9-12(11)14(16)18/h5-6,11-12H,1,7-9H2,2-4H3
InChIKeyFRIQSWXGKBDSLO-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.54
Rot. Bonds2

About 5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 67269460) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID67269460
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(C(C)(C)C)CC2C1=O
InChIInChI=1S/C15H21NO2/c1-5-8-16-13(17)11-7-6-10(15(2,3)4)9-12(11)14(16)18/h5-6,11-12H,1,7-9H2,2-4H3
InChIKeyFRIQSWXGKBDSLO-UHFFFAOYSA-N
XLogP2.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 67269460) is 5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CCN1C(=O)C2CC=C(C(C)(C)C)CC2C1=O.
What is the InChIKey of 5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FRIQSWXGKBDSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-8-16-13(17)11-7-6-10(15(2,3)4)9-12(11)14(16)18/h5-6,11-12H,1,7-9H2,2-4H3.
What are the key properties of 5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 247.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67269460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).