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

C17H27NO4 — CID 69337766

IUPACethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESCCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H27NO4/c1-2-22-17(21)11-9-7-5-3-4-6-8-10-14-18-15(19)12-13-16(18)20/h12-13H,2-11,14H2,1H3
InChIKeyBVFVFJDKBHFODT-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.99
Rot. Bonds12

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

ethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate (PubChem CID 69337766) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate.

Molecular Properties

Compound Nameethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
PubChem CID69337766
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nameethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESCCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H27NO4/c1-2-22-17(21)11-9-7-5-3-4-6-8-10-14-18-15(19)12-13-16(18)20/h12-13H,2-11,14H2,1H3
InChIKeyBVFVFJDKBHFODT-UHFFFAOYSA-N
XLogP2.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.99
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 ethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The IUPAC name of ethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate (CID 69337766) is ethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate.
What is the SMILES notation for ethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The canonical SMILES for ethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate is CCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of ethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The InChIKey is BVFVFJDKBHFODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-2-22-17(21)11-9-7-5-3-4-6-8-10-14-18-15(19)12-13-16(18)20/h12-13H,2-11,14H2,1H3.
What are the key properties of ethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
ethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate has a molecular weight of 309.41 g/mol, XLogP of 2.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(2,5-dioxopyrrol-1-yl)undecanoate is sourced from PubChem (CID 69337766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).