6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate

C20H33NO4 — CID 58545240

IUPAC6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate
SMILESCCCC1=C(C)C(=O)N(CCCCCCOC(=O)C(C)(C)CC)C1=O
InChIInChI=1S/C20H33NO4/c1-6-12-16-15(3)17(22)21(18(16)23)13-10-8-9-11-14-25-19(24)20(4,5)7-2/h6-14H2,1-5H3
InChIKeyDZLNYYGBQDNJDR-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.01
Rot. Bonds11

About 6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate

6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate (PubChem CID 58545240) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate
PubChem CID58545240
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate
SMILESCCCC1=C(C)C(=O)N(CCCCCCOC(=O)C(C)(C)CC)C1=O
InChIInChI=1S/C20H33NO4/c1-6-12-16-15(3)17(22)21(18(16)23)13-10-8-9-11-14-25-19(24)20(4,5)7-2/h6-14H2,1-5H3
InChIKeyDZLNYYGBQDNJDR-UHFFFAOYSA-N
XLogP4.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.01
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-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
The IUPAC name of 6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate (CID 58545240) is 6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate.
What is the SMILES notation for 6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
The canonical SMILES for 6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate is CCCC1=C(C)C(=O)N(CCCCCCOC(=O)C(C)(C)CC)C1=O.
What is the InChIKey of 6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
The InChIKey is DZLNYYGBQDNJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-6-12-16-15(3)17(22)21(18(16)23)13-10-8-9-11-14-25-19(24)20(4,5)7-2/h6-14H2,1-5H3.
What are the key properties of 6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate has a molecular weight of 351.49 g/mol, XLogP of 4.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58545240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).