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

C20H35NO3 — CID 54683192

IUPAC3-hexadecyl-4-hydroxypyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCC1=C(O)C(=O)NC1=O
InChIInChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)20(24)21-19(17)23/h2-16H2,1H3,(H2,21,22,23,24)
InChIKeyBWHMUGAFLRYPJX-UHFFFAOYSA-N
MW337.50 g/mol
LogP5.33
Rot. Bonds15

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

3-hexadecyl-4-hydroxypyrrole-2,5-dione (PubChem CID 54683192) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is 3-hexadecyl-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-hexadecyl-4-hydroxypyrrole-2,5-dione
PubChem CID54683192
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name3-hexadecyl-4-hydroxypyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCC1=C(O)C(=O)NC1=O
InChIInChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)20(24)21-19(17)23/h2-16H2,1H3,(H2,21,22,23,24)
InChIKeyBWHMUGAFLRYPJX-UHFFFAOYSA-N
XLogP5.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.50
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-hexadecyl-4-hydroxypyrrole-2,5-dione (CID 54683192) is 3-hexadecyl-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-hexadecyl-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-hexadecyl-4-hydroxypyrrole-2,5-dione is CCCCCCCCCCCCCCCCC1=C(O)C(=O)NC1=O.
What is the InChIKey of 3-hexadecyl-4-hydroxypyrrole-2,5-dione?
The InChIKey is BWHMUGAFLRYPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)20(24)21-19(17)23/h2-16H2,1H3,(H2,21,22,23,24).
What are the key properties of 3-hexadecyl-4-hydroxypyrrole-2,5-dione?
3-hexadecyl-4-hydroxypyrrole-2,5-dione has a molecular weight of 337.50 g/mol, XLogP of 5.33, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 54683192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).