3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C15H23NO4 — CID 69337426

IUPAC3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)CCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H23NO4/c1-12(2)9-11-20-15(19)6-4-3-5-10-16-13(17)7-8-14(16)18/h7-8,12H,3-6,9-11H2,1-2H3
InChIKeyWVFRJGJTHOZILR-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.06
Rot. Bonds9

About 3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 69337426) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID69337426
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)CCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H23NO4/c1-12(2)9-11-20-15(19)6-4-3-5-10-16-13(17)7-8-14(16)18/h7-8,12H,3-6,9-11H2,1-2H3
InChIKeyWVFRJGJTHOZILR-UHFFFAOYSA-N
XLogP2.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.06
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-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 69337426) is 3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC(C)CCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is WVFRJGJTHOZILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-12(2)9-11-20-15(19)6-4-3-5-10-16-13(17)7-8-14(16)18/h7-8,12H,3-6,9-11H2,1-2H3.
What are the key properties of 3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 281.35 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 69337426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).