2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate

C13H19NO4 — CID 22420368

IUPAC2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate
SMILESCCCCC(CC)COC(=O)N1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-3-5-6-10(4-2)9-18-13(17)14-11(15)7-8-12(14)16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyJXYXMMCWPVSWTH-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.26
Rot. Bonds6

About 2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate

2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate (PubChem CID 22420368) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate
PubChem CID22420368
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate
SMILESCCCCC(CC)COC(=O)N1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-3-5-6-10(4-2)9-18-13(17)14-11(15)7-8-12(14)16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyJXYXMMCWPVSWTH-UHFFFAOYSA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dioxopyrrol-1-yl)methyl 2-ethylhexanoate
CID 54296249
Cyclohexylmethyl 2,5-dioxopyrrole-1-carboxylate
CID 141552932
Sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride
CID 175005255
Dodecyl 2,5-dioxopyrrole-1-carboxylate
CID 175005256
Hexadecyl 2,5-dioxopyrrole-1-carboxylate
CID 177510472

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate?
The IUPAC name of 2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate (CID 22420368) is 2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate.
What is the SMILES notation for 2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate?
The canonical SMILES for 2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate is CCCCC(CC)COC(=O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate?
The InChIKey is JXYXMMCWPVSWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-5-6-10(4-2)9-18-13(17)14-11(15)7-8-12(14)16/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate?
2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2,5-dioxopyrrole-1-carboxylate is sourced from PubChem (CID 22420368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).