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

C13H17NO2 — CID 67269728

IUPAC5-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(CC)CC2C1=O
InChIInChI=1S/C13H17NO2/c1-3-7-14-12(15)10-6-5-9(4-2)8-11(10)13(14)16/h3,5,10-11H,1,4,6-8H2,2H3
InChIKeyXSXCAKZRDJKPHN-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.90
Rot. Bonds3

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

5-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 67269728) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 5-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID67269728
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name5-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(CC)CC2C1=O
InChIInChI=1S/C13H17NO2/c1-3-7-14-12(15)10-6-5-9(4-2)8-11(10)13(14)16/h3,5,10-11H,1,4,6-8H2,2H3
InChIKeyXSXCAKZRDJKPHN-UHFFFAOYSA-N
XLogP1.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.90
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-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 67269728) is 5-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CCN1C(=O)C2CC=C(CC)CC2C1=O.
What is the InChIKey of 5-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XSXCAKZRDJKPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-7-14-12(15)10-6-5-9(4-2)8-11(10)13(14)16/h3,5,10-11H,1,4,6-8H2,2H3.
What are the key properties of 5-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 219.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67269728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).