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

C15H23NO4 — CID 22886393

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C15H23NO4/c1-6-15(4,5)14(19)20-9-7-8-16-12(17)10(2)11(3)13(16)18/h6-9H2,1-5H3
InChIKeyAQPFDEPHEOETQX-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.06
Rot. Bonds6

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

3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate (PubChem CID 22886393) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate
PubChem CID22886393
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C15H23NO4/c1-6-15(4,5)14(19)20-9-7-8-16-12(17)10(2)11(3)13(16)18/h6-9H2,1-5H3
InChIKeyAQPFDEPHEOETQX-UHFFFAOYSA-N
XLogP2.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.06
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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Related Compounds

2-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate
CID 60105140
(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate
CID 22886396
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylbutanoate
CID 23561574
6-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate
CID 23561587
2-[3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate
CID 58545251
2-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)ethyl 2-methylbutanoate
CID 59095446
1-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)propan-2-yl 2,2-dimethylbutanoate
CID 68023768
3,3-Dimethylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89622906
5-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)pentyl 2,2-dimethylbutanoate
CID 89831789
4-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate
CID 118602976
4-(2,5-Dioxopyrrol-1-yl)butyl 2,2-dimethylbutanoate
CID 118602977
Butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
CID 126698976

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate (CID 22886393) is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate?
The InChIKey is AQPFDEPHEOETQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-6-15(4,5)14(19)20-9-7-8-16-12(17)10(2)11(3)13(16)18/h6-9H2,1-5H3.
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate?
3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate has a molecular weight of 281.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 22886393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).