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

C17H25NO2 — CID 67269880

IUPAC5-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(CCCCCC)CC2C1=O
InChIInChI=1S/C17H25NO2/c1-3-5-6-7-8-13-9-10-14-15(12-13)17(20)18(11-4-2)16(14)19/h4,9,14-15H,2-3,5-8,10-12H2,1H3
InChIKeyOOFCLXZMKPKYLW-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.46
Rot. Bonds7

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

5-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 67269880) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 5-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID67269880
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name5-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(CCCCCC)CC2C1=O
InChIInChI=1S/C17H25NO2/c1-3-5-6-7-8-13-9-10-14-15(12-13)17(20)18(11-4-2)16(14)19/h4,9,14-15H,2-3,5-8,10-12H2,1H3
InChIKeyOOFCLXZMKPKYLW-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 67269880) is 5-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CCN1C(=O)C2CC=C(CCCCCC)CC2C1=O.
What is the InChIKey of 5-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is OOFCLXZMKPKYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-5-6-7-8-13-9-10-14-15(12-13)17(20)18(11-4-2)16(14)19/h4,9,14-15H,2-3,5-8,10-12H2,1H3.
What are the key properties of 5-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 275.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67269880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).