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

C14H19NO2 — CID 67270096

IUPAC2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(CCC)CC2C1=O
InChIInChI=1S/C14H19NO2/c1-3-5-10-6-7-11-12(9-10)14(17)15(8-4-2)13(11)16/h4,6,11-12H,2-3,5,7-9H2,1H3
InChIKeyJNTBJWIXYFEHRU-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.29
Rot. Bonds4

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

2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 67270096) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID67270096
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(CCC)CC2C1=O
InChIInChI=1S/C14H19NO2/c1-3-5-10-6-7-11-12(9-10)14(17)15(8-4-2)13(11)16/h4,6,11-12H,2-3,5,7-9H2,1H3
InChIKeyJNTBJWIXYFEHRU-UHFFFAOYSA-N
XLogP2.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.29
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 2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 67270096) is 2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CCN1C(=O)C2CC=C(CCC)CC2C1=O.
What is the InChIKey of 2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JNTBJWIXYFEHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-5-10-6-7-11-12(9-10)14(17)15(8-4-2)13(11)16/h4,6,11-12H,2-3,5,7-9H2,1H3.
What are the key properties of 2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 233.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-5-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67270096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).