6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate

C24H41NO4 — CID 90360255

IUPAC6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC1=C(C)C(=O)N(CCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)C1=O
InChIInChI=1S/C24H41NO4/c1-17-18(2)20(27)25(19(17)26)14-12-10-11-13-15-29-21(28)24(9,23(6,7)8)16-22(3,4)5/h10-16H2,1-9H3
InChIKeyXPMNQUJUZPDCCZ-UHFFFAOYSA-N
MW407.60 g/mol
LogP5.28
Rot. Bonds9

About 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate

6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 90360255) has the molecular formula C24H41NO4 and a molecular weight of 407.60 g/mol. Its IUPAC name is 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID90360255
Molecular FormulaC24H41NO4
Molecular Weight407.60 g/mol
Exact Mass407.30
IUPAC Name6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC1=C(C)C(=O)N(CCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)C1=O
InChIInChI=1S/C24H41NO4/c1-17-18(2)20(27)25(19(17)26)14-12-10-11-13-15-29-21(28)24(9,23(6,7)8)16-22(3,4)5/h10-16H2,1-9H3
InChIKeyXPMNQUJUZPDCCZ-UHFFFAOYSA-N
XLogP5.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 90360255) is 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC1=C(C)C(=O)N(CCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)C1=O.
What is the InChIKey of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is XPMNQUJUZPDCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO4/c1-17-18(2)20(27)25(19(17)26)14-12-10-11-13-15-29-21(28)24(9,23(6,7)8)16-22(3,4)5/h10-16H2,1-9H3.
What are the key properties of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate?
6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 407.60 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 90360255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).