3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate

C14H21NO4 — CID 122493727

IUPAC3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21NO4/c1-3-4-6-11(2)14(18)19-10-5-9-15-12(16)7-8-13(15)17/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyYYLZYKXPOAEKCU-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.67
Rot. Bonds8

About 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate

3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate (PubChem CID 122493727) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate
PubChem CID122493727
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21NO4/c1-3-4-6-11(2)14(18)19-10-5-9-15-12(16)7-8-13(15)17/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyYYLZYKXPOAEKCU-UHFFFAOYSA-N
XLogP1.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.67
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 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate (CID 122493727) is 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate is CCCCC(C)C(=O)OCCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate?
The InChIKey is YYLZYKXPOAEKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-4-6-11(2)14(18)19-10-5-9-15-12(16)7-8-13(15)17/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate?
3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate has a molecular weight of 267.32 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylhexanoate is sourced from PubChem (CID 122493727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).