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

C11H17NO3 — CID 54683191

IUPAC3-heptyl-4-hydroxypyrrole-2,5-dione
SMILESCCCCCCCC1=C(O)C(=O)NC1=O
InChIInChI=1S/C11H17NO3/c1-2-3-4-5-6-7-8-9(13)11(15)12-10(8)14/h2-7H2,1H3,(H2,12,13,14,15)
InChIKeyLRZWUQRKVHZSRK-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.82
Rot. Bonds6

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

3-heptyl-4-hydroxypyrrole-2,5-dione (PubChem CID 54683191) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-heptyl-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-heptyl-4-hydroxypyrrole-2,5-dione
PubChem CID54683191
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-heptyl-4-hydroxypyrrole-2,5-dione
SMILESCCCCCCCC1=C(O)C(=O)NC1=O
InChIInChI=1S/C11H17NO3/c1-2-3-4-5-6-7-8-9(13)11(15)12-10(8)14/h2-7H2,1H3,(H2,12,13,14,15)
InChIKeyLRZWUQRKVHZSRK-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.82
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-heptyl-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-heptyl-4-hydroxypyrrole-2,5-dione (CID 54683191) is 3-heptyl-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-heptyl-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-heptyl-4-hydroxypyrrole-2,5-dione is CCCCCCCC1=C(O)C(=O)NC1=O.
What is the InChIKey of 3-heptyl-4-hydroxypyrrole-2,5-dione?
The InChIKey is LRZWUQRKVHZSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-3-4-5-6-7-8-9(13)11(15)12-10(8)14/h2-7H2,1H3,(H2,12,13,14,15).
What are the key properties of 3-heptyl-4-hydroxypyrrole-2,5-dione?
3-heptyl-4-hydroxypyrrole-2,5-dione has a molecular weight of 211.26 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 54683191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).