3-hexyl-4-hydroxypyrrole-2,5-dione

C10H15NO3 — CID 67068199

IUPAC3-hexyl-4-hydroxypyrrole-2,5-dione
SMILESCCCCCCC1=C(O)C(=O)NC1=O
InChIInChI=1S/C10H15NO3/c1-2-3-4-5-6-7-8(12)10(14)11-9(7)13/h2-6H2,1H3,(H2,11,12,13,14)
InChIKeyBQSVGQYXHDDPDW-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.43
Rot. Bonds5

About 3-hexyl-4-hydroxypyrrole-2,5-dione

3-hexyl-4-hydroxypyrrole-2,5-dione (PubChem CID 67068199) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-hexyl-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-hexyl-4-hydroxypyrrole-2,5-dione
PubChem CID67068199
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-hexyl-4-hydroxypyrrole-2,5-dione
SMILESCCCCCCC1=C(O)C(=O)NC1=O
InChIInChI=1S/C10H15NO3/c1-2-3-4-5-6-7-8(12)10(14)11-9(7)13/h2-6H2,1H3,(H2,11,12,13,14)
InChIKeyBQSVGQYXHDDPDW-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline
CID 54676715
Hydroxy pentyl maleimide
CID 67068207
3-Methyl-4-pentylpyrrole-2,5-dione
CID 67068208
3-Hexyl-4-methylpyrrole-2,5-dione
CID 69543568
3-Heptyl-4-methylpyrrole-2,5-dione
CID 19809262
3-Hydroxy-4-(n-dodecyl)-3-pyrroline-2,5-dione
CID 54676503
3-Heptyl-4-hydroxypyrrole-2,5-dione
CID 54683191
3-Hexadecyl-4-hydroxypyrrole-2,5-dione
CID 54683192
3-Butyl-4-hydroxypyrrole-2,5-dione
CID 67068203
3-Methyl-4-octylpyrrole-2,5-dione
CID 69130538
3-Methyl-4-nonylpyrrole-2,5-dione
CID 69624139
3-Hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione
CID 70508806

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-hexyl-4-hydroxypyrrole-2,5-dione (CID 67068199) is 3-hexyl-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-hexyl-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-hexyl-4-hydroxypyrrole-2,5-dione is CCCCCCC1=C(O)C(=O)NC1=O.
What is the InChIKey of 3-hexyl-4-hydroxypyrrole-2,5-dione?
The InChIKey is BQSVGQYXHDDPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-8(12)10(14)11-9(7)13/h2-6H2,1H3,(H2,11,12,13,14).
What are the key properties of 3-hexyl-4-hydroxypyrrole-2,5-dione?
3-hexyl-4-hydroxypyrrole-2,5-dione has a molecular weight of 197.23 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 67068199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).