2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

C15H21NO3 — CID 87332255

IUPAC2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESC=CCN1C(=O)C2CC3OC3C(CCCC)C2C1=O
InChIInChI=1S/C15H21NO3/c1-3-5-6-9-12-10(8-11-13(9)19-11)14(17)16(7-4-2)15(12)18/h4,9-13H,2-3,5-8H2,1H3
InChIKeyBYOWECMPQZIGEG-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.75
Rot. Bonds5

About 2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (PubChem CID 87332255) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
PubChem CID87332255
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESC=CCN1C(=O)C2CC3OC3C(CCCC)C2C1=O
InChIInChI=1S/C15H21NO3/c1-3-5-6-9-12-10(8-11-13(9)19-11)14(17)16(7-4-2)15(12)18/h4,9-13H,2-3,5-8H2,1H3
InChIKeyBYOWECMPQZIGEG-UHFFFAOYSA-N
XLogP1.75
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of 2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (CID 87332255) is 2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for 2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for 2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is C=CCN1C(=O)C2CC3OC3C(CCCC)C2C1=O.
What is the InChIKey of 2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is BYOWECMPQZIGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-5-6-9-12-10(8-11-13(9)19-11)14(17)16(7-4-2)15(12)18/h4,9-13H,2-3,5-8H2,1H3.
What are the key properties of 2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 263.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 87332255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).