octyl 2-(2,5-dioxopyrrol-1-yl)butanoate

C16H25NO4 — CID 139844277

IUPACoctyl 2-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCCCCCCCOC(=O)C(CC)N1C(=O)C=CC1=O
InChIInChI=1S/C16H25NO4/c1-3-5-6-7-8-9-12-21-16(20)13(4-2)17-14(18)10-11-15(17)19/h10-11,13H,3-9,12H2,1-2H3
InChIKeyXWYXDUDQLVEAFL-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.59
Rot. Bonds10

About octyl 2-(2,5-dioxopyrrol-1-yl)butanoate

octyl 2-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 139844277) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is octyl 2-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Nameoctyl 2-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID139844277
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameoctyl 2-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCCCCCCCOC(=O)C(CC)N1C(=O)C=CC1=O
InChIInChI=1S/C16H25NO4/c1-3-5-6-7-8-9-12-21-16(20)13(4-2)17-14(18)10-11-15(17)19/h10-11,13H,3-9,12H2,1-2H3
InChIKeyXWYXDUDQLVEAFL-UHFFFAOYSA-N
XLogP2.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.59
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

hexyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
CID 139984645
pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69338003
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
diicosyl 2-icosylpropanedioate
CID 139968248
octadecyl 2-chloro-2-hydroxyacetate
CID 174607709
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
decyl 2-aminobutanoate
CID 5124907
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962

Frequently Asked Questions

What is the IUPAC name of octyl 2-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of octyl 2-(2,5-dioxopyrrol-1-yl)butanoate (CID 139844277) is octyl 2-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for octyl 2-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for octyl 2-(2,5-dioxopyrrol-1-yl)butanoate is CCCCCCCCOC(=O)C(CC)N1C(=O)C=CC1=O.
What is the InChIKey of octyl 2-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is XWYXDUDQLVEAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-3-5-6-7-8-9-12-21-16(20)13(4-2)17-14(18)10-11-15(17)19/h10-11,13H,3-9,12H2,1-2H3.
What are the key properties of octyl 2-(2,5-dioxopyrrol-1-yl)butanoate?
octyl 2-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 295.38 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 139844277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).