1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate)

C27H49NO6 — CID 158390270

IUPAC1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate)
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)CCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H21NO2.2C7H14O2/c1-6-13(4,5)7-8-14-11(15)9(2)10(3)12(14)16;2*1-5-7(2,3)6(8)9-4/h6-8H2,1-5H3;2*5H2,1-4H3
InChIKeyGWWIFYCAXCXDME-UHFFFAOYSA-N
MW483.69 g/mol
LogP5.71
Rot. Bonds8

About 1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate)

1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate) (PubChem CID 158390270) has the molecular formula C27H49NO6 and a molecular weight of 483.69 g/mol. Its IUPAC name is 1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate).

Molecular Properties

Compound Name1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate)
PubChem CID158390270
Molecular FormulaC27H49NO6
Molecular Weight483.69 g/mol
Exact Mass483.36
IUPAC Name1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate)
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)CCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H21NO2.2C7H14O2/c1-6-13(4,5)7-8-14-11(15)9(2)10(3)12(14)16;2*1-5-7(2,3)6(8)9-4/h6-8H2,1-5H3;2*5H2,1-4H3
InChIKeyGWWIFYCAXCXDME-UHFFFAOYSA-N
XLogP5.71
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate)?
The IUPAC name of 1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate) (CID 158390270) is 1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate).
What is the SMILES notation for 1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate)?
The canonical SMILES for 1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate) is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)CCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate)?
The InChIKey is GWWIFYCAXCXDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2.2C7H14O2/c1-6-13(4,5)7-8-14-11(15)9(2)10(3)12(14)16;2*1-5-7(2,3)6(8)9-4/h6-8H2,1-5H3;2*5H2,1-4H3.
What are the key properties of 1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate)?
1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate) has a molecular weight of 483.69 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione;bis(methyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 158390270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).