2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane

C30H50N2O9 — CID 159619974

IUPAC2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane
SMILESCCCCCOC.COC.COCCCCN1C(=O)C2C3C=CC(O3)C2C1=O.COCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H17NO4.C9H13NO3.C6H14O.C2H6O/c1-17-7-3-2-6-14-12(15)10-8-4-5-9(18-8)11(10)13(14)16;1-13-7-3-2-6-10-8(11)4-5-9(10)12;1-3-4-5-6-7-2;1-3-2/h4-5,8-11H,2-3,6-7H2,1H3;4-5H,2-3,6-7H2,1H3;3-6H2,1-2H3;1-2H3
InChIKeyMNTRXLKXACKKNY-UHFFFAOYSA-N
MW582.74 g/mol
LogP2.78
Rot. Bonds14

About 2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane

2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane (PubChem CID 159619974) has the molecular formula C30H50N2O9 and a molecular weight of 582.74 g/mol. Its IUPAC name is 2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane.

Molecular Properties

Compound Name2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane
PubChem CID159619974
Molecular FormulaC30H50N2O9
Molecular Weight582.74 g/mol
Exact Mass582.35
IUPAC Name2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane
SMILESCCCCCOC.COC.COCCCCN1C(=O)C2C3C=CC(O3)C2C1=O.COCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H17NO4.C9H13NO3.C6H14O.C2H6O/c1-17-7-3-2-6-14-12(15)10-8-4-5-9(18-8)11(10)13(14)16;1-13-7-3-2-6-10-8(11)4-5-9(10)12;1-3-4-5-6-7-2;1-3-2/h4-5,8-11H,2-3,6-7H2,1H3;4-5H,2-3,6-7H2,1H3;3-6H2,1-2H3;1-2H3
InChIKeyMNTRXLKXACKKNY-UHFFFAOYSA-N
XLogP2.78
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.74
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane?
The IUPAC name of 2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane (CID 159619974) is 2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane.
What is the SMILES notation for 2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane?
The canonical SMILES for 2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane is CCCCCOC.COC.COCCCCN1C(=O)C2C3C=CC(O3)C2C1=O.COCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane?
The InChIKey is MNTRXLKXACKKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4.C9H13NO3.C6H14O.C2H6O/c1-17-7-3-2-6-14-12(15)10-8-4-5-9(18-8)11(10)13(14)16;1-13-7-3-2-6-10-8(11)4-5-9(10)12;1-3-4-5-6-7-2;1-3-2/h4-5,8-11H,2-3,6-7H2,1H3;4-5H,2-3,6-7H2,1H3;3-6H2,1-2H3;1-2H3.
What are the key properties of 2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane?
2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane has a molecular weight of 582.74 g/mol, XLogP of 2.78, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;1-(4-methoxybutyl)pyrrole-2,5-dione;methoxymethane;1-methoxypentane is sourced from PubChem (CID 159619974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).