(2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate

C13H19NO4 — CID 54296249

IUPAC(2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-3-5-6-10(4-2)13(17)18-9-14-11(15)7-8-12(14)16/h7-8,10H,3-6,9H2,1-2H3
InChIKeySAZLOOASKDLGET-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.63
Rot. Bonds7

About (2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate

(2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate (PubChem CID 54296249) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate
PubChem CID54296249
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-3-5-6-10(4-2)13(17)18-9-14-11(15)7-8-12(14)16/h7-8,10H,3-6,9H2,1-2H3
InChIKeySAZLOOASKDLGET-UHFFFAOYSA-N
XLogP1.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.63
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

(Maleimidomethyl) cyclo-hexanecarboxylate
CID 21475583
N-myristoyloxymethylmaleimide
CID 129727658
(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl dodecanoate
CID 20459704
N-(2-ethylhexyloxycarbonyl)maleimide
CID 22420368
Cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione
CID 22568349
(2,5-Dioxopyrrol-1-yl)methyl hexadecanoate
CID 53851263
(2,5-Dioxopyrrol-1-yl)methyl decanoate
CID 53927270
(2,5-Dioxopyrrol-1-yl)methyl octanoate
CID 54505170
2-(2,5-Dioxopyrrol-1-yl)ethyl 4,5-dimethylhexanoate
CID 57740918
3-Methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 69337426
(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl) cyclohexanecarboxylate
CID 88213401
2-Methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 89622864

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate (CID 54296249) is (2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCN1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate?
The InChIKey is SAZLOOASKDLGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-5-6-10(4-2)13(17)18-9-14-11(15)7-8-12(14)16/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of (2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate?
(2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate has a molecular weight of 253.30 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl)methyl 2-ethylhexanoate is sourced from PubChem (CID 54296249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).