ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C12H17NO4 — CID 23274571

IUPACethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO4/c1-2-17-12(16)6-4-3-5-9-13-10(14)7-8-11(13)15/h7-8H,2-6,9H2,1H3
InChIKeyYNNQPIGEQVPNCN-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.03
Rot. Bonds7

About ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 23274571) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID23274571
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO4/c1-2-17-12(16)6-4-3-5-9-13-10(14)7-8-11(13)15/h7-8H,2-6,9H2,1H3
InChIKeyYNNQPIGEQVPNCN-UHFFFAOYSA-N
XLogP1.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.03
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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Related Compounds

6-Maleimidohexanoic acid
CID 573683
Fluoro 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 175311182
Methyl 6-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexanoate
CID 59029711
1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-2,5-dioxo-, methyl ester
CID 11195463
(1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate
CID 14479802
6-(2,5-Dioxopyrrol-1-yl)hexaneperoxoic acid
CID 14716645
6-(2,5-Dioxopyrrol-1-yl)hexanoic acid;prop-2-enoic acid
CID 17857430
6-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate
CID 19352853
Methyl 2-(2,5-dioxopyrrol-1-yl)hexanoate
CID 21880406
Pentyl 2-(2,5-dioxopyrrol-1-yl)hexanoate
CID 21880411
3-Methylbutyl 2-(2,5-dioxopyrrol-1-yl)hexanoate
CID 21880417
Ethyl 2-(2,5-dioxopyrrol-1-yl)hexanoate
CID 21880424

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 23274571) is ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is YNNQPIGEQVPNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-17-12(16)6-4-3-5-9-13-10(14)7-8-11(13)15/h7-8H,2-6,9H2,1H3.
What are the key properties of ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 239.27 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 23274571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).