2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate

C22H37NO4 — CID 22949685

IUPAC2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)27-19-18-23-20(24)16-17-21(23)25/h16-17H,2-15,18-19H2,1H3
InChIKeyGAMMLCLVQMOKAN-UHFFFAOYSA-N
MW379.54 g/mol
LogP4.94
Rot. Bonds17

About 2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate

2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate (PubChem CID 22949685) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate
PubChem CID22949685
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)27-19-18-23-20(24)16-17-21(23)25/h16-17H,2-15,18-19H2,1H3
InChIKeyGAMMLCLVQMOKAN-UHFFFAOYSA-N
XLogP4.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.94
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 2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate (CID 22949685) is 2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate?
The InChIKey is GAMMLCLVQMOKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)27-19-18-23-20(24)16-17-21(23)25/h16-17H,2-15,18-19H2,1H3.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate?
2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate has a molecular weight of 379.54 g/mol, XLogP of 4.94, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)ethyl hexadecanoate is sourced from PubChem (CID 22949685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).