4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate

C16H25NO4 — CID 118602976

IUPAC4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C16H25NO4/c1-6-16(4,5)15(20)21-10-8-7-9-17-13(18)11(2)12(3)14(17)19/h6-10H2,1-5H3
InChIKeyFTEOBBRPHUCLTA-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.45
Rot. Bonds7

About 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate

4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate (PubChem CID 118602976) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate
PubChem CID118602976
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C16H25NO4/c1-6-16(4,5)15(20)21-10-8-7-9-17-13(18)11(2)12(3)14(17)19/h6-10H2,1-5H3
InChIKeyFTEOBBRPHUCLTA-UHFFFAOYSA-N
XLogP2.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.45
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 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate?
The IUPAC name of 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate (CID 118602976) is 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate?
The InChIKey is FTEOBBRPHUCLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-16(4,5)15(20)21-10-8-7-9-17-13(18)11(2)12(3)14(17)19/h6-10H2,1-5H3.
What are the key properties of 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate?
4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate has a molecular weight of 295.38 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate is sourced from PubChem (CID 118602976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).