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

C18H29NO4 — CID 69337168

IUPACpropyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESCCCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C18H29NO4/c1-2-15-23-18(22)11-9-7-5-3-4-6-8-10-14-19-16(20)12-13-17(19)21/h12-13H,2-11,14-15H2,1H3
InChIKeySZENFMWRCGZJLJ-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.38
Rot. Bonds13

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

propyl 11-(2,5-dioxopyrrol-1-yl)undecanoate (PubChem CID 69337168) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is propyl 11-(2,5-dioxopyrrol-1-yl)undecanoate.

Molecular Properties

Compound Namepropyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
PubChem CID69337168
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Namepropyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESCCCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C18H29NO4/c1-2-15-23-18(22)11-9-7-5-3-4-6-8-10-14-19-16(20)12-13-17(19)21/h12-13H,2-11,14-15H2,1H3
InChIKeySZENFMWRCGZJLJ-UHFFFAOYSA-N
XLogP3.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.38
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 propyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The IUPAC name of propyl 11-(2,5-dioxopyrrol-1-yl)undecanoate (CID 69337168) is propyl 11-(2,5-dioxopyrrol-1-yl)undecanoate.
What is the SMILES notation for propyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The canonical SMILES for propyl 11-(2,5-dioxopyrrol-1-yl)undecanoate is CCCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of propyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The InChIKey is SZENFMWRCGZJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-2-15-23-18(22)11-9-7-5-3-4-6-8-10-14-19-16(20)12-13-17(19)21/h12-13H,2-11,14-15H2,1H3.
What are the key properties of propyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
propyl 11-(2,5-dioxopyrrol-1-yl)undecanoate has a molecular weight of 323.43 g/mol, XLogP of 3.38, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 11-(2,5-dioxopyrrol-1-yl)undecanoate is sourced from PubChem (CID 69337168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).