1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione

C16H23NO3 — CID 87332200

IUPAC1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione
SMILESC=CCN1C(=O)C2CC3OC3(CCCCC)CC2C1=O
InChIInChI=1S/C16H23NO3/c1-3-5-6-7-16-10-12-11(9-13(16)20-16)14(18)17(8-4-2)15(12)19/h4,11-13H,2-3,5-10H2,1H3
InChIKeyUYBFYXFTELFMDH-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.29
Rot. Bonds6

About 1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione

1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione (PubChem CID 87332200) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione
PubChem CID87332200
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione
SMILESC=CCN1C(=O)C2CC3OC3(CCCCC)CC2C1=O
InChIInChI=1S/C16H23NO3/c1-3-5-6-7-16-10-12-11(9-13(16)20-16)14(18)17(8-4-2)15(12)19/h4,11-13H,2-3,5-10H2,1H3
InChIKeyUYBFYXFTELFMDH-UHFFFAOYSA-N
XLogP2.29
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of 1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione (CID 87332200) is 1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for 1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for 1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione is C=CCN1C(=O)C2CC3OC3(CCCCC)CC2C1=O.
What is the InChIKey of 1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is UYBFYXFTELFMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-5-6-7-16-10-12-11(9-13(16)20-16)14(18)17(8-4-2)15(12)19/h4,11-13H,2-3,5-10H2,1H3.
What are the key properties of 1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione?
1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 277.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 87332200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).