ethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate

C17H25NO4 — CID 90998522

IUPACethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESC=COC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H25NO4/c1-2-22-17(21)11-9-7-5-3-4-6-8-10-14-18-15(19)12-13-16(18)20/h2,12-13H,1,3-11,14H2
InChIKeyCFYTUMPXTXRRIS-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.11
Rot. Bonds12

About ethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate

ethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate (PubChem CID 90998522) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate.

Molecular Properties

Compound Nameethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
PubChem CID90998522
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESC=COC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H25NO4/c1-2-22-17(21)11-9-7-5-3-4-6-8-10-14-18-15(19)12-13-16(18)20/h2,12-13H,1,3-11,14H2
InChIKeyCFYTUMPXTXRRIS-UHFFFAOYSA-N
XLogP3.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 ethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The IUPAC name of ethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate (CID 90998522) is ethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate.
What is the SMILES notation for ethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The canonical SMILES for ethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate is C=COC(=O)CCCCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of ethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The InChIKey is CFYTUMPXTXRRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-2-22-17(21)11-9-7-5-3-4-6-8-10-14-18-15(19)12-13-16(18)20/h2,12-13H,1,3-11,14H2.
What are the key properties of ethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
ethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate has a molecular weight of 307.39 g/mol, XLogP of 3.11, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 11-(2,5-dioxopyrrol-1-yl)undecanoate is sourced from PubChem (CID 90998522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).