2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C38H67NO3 — CID 118457192

IUPAC2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C38H67NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-39-37(40)35-33-30-31-34(42-33)36(35)38(39)41/h30-31,33-36H,2-29,32H2,1H3
InChIKeyXSACCQBEJQOLCH-UHFFFAOYSA-N
MW585.96 g/mol
LogP10.87
Rot. Bonds29

About 2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 118457192) has the molecular formula C38H67NO3 and a molecular weight of 585.96 g/mol. Its IUPAC name is 2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID118457192
Molecular FormulaC38H67NO3
Molecular Weight585.96 g/mol
Exact Mass585.51
IUPAC Name2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C38H67NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-39-37(40)35-33-30-31-34(42-33)36(35)38(39)41/h30-31,33-36H,2-29,32H2,1H3
InChIKeyXSACCQBEJQOLCH-UHFFFAOYSA-N
XLogP10.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.96
LogP ≤ 510.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 118457192) is 2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of 2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is XSACCQBEJQOLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-39-37(40)35-33-30-31-34(42-33)36(35)38(39)41/h30-31,33-36H,2-29,32H2,1H3.
What are the key properties of 2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 585.96 g/mol, XLogP of 10.87, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 118457192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).