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

C15H21NO2 — CID 67269565

IUPAC5-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(CCCC)CC2C1=O
InChIInChI=1S/C15H21NO2/c1-3-5-6-11-7-8-12-13(10-11)15(18)16(9-4-2)14(12)17/h4,7,12-13H,2-3,5-6,8-10H2,1H3
InChIKeyLXEZZQMDDPHGLP-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.68
Rot. Bonds5

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

5-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 67269565) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID67269565
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name5-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(CCCC)CC2C1=O
InChIInChI=1S/C15H21NO2/c1-3-5-6-11-7-8-12-13(10-11)15(18)16(9-4-2)14(12)17/h4,7,12-13H,2-3,5-6,8-10H2,1H3
InChIKeyLXEZZQMDDPHGLP-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.68
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-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 67269565) is 5-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CCN1C(=O)C2CC=C(CCCC)CC2C1=O.
What is the InChIKey of 5-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LXEZZQMDDPHGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-5-6-11-7-8-12-13(10-11)15(18)16(9-4-2)14(12)17/h4,7,12-13H,2-3,5-6,8-10H2,1H3.
What are the key properties of 5-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 247.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67269565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).