3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione

C14H23NO3 — CID 70508806

IUPAC3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione
SMILESCCCC(CCC)CCCC1=C(O)C(=O)NC1=O
InChIInChI=1S/C14H23NO3/c1-3-6-10(7-4-2)8-5-9-11-12(16)14(18)15-13(11)17/h10H,3-9H2,1-2H3,(H2,15,16,17,18)
InChIKeyVDZPUJCCQPOSHE-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.84
Rot. Bonds8

About 3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione

3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione (PubChem CID 70508806) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione
PubChem CID70508806
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione
SMILESCCCC(CCC)CCCC1=C(O)C(=O)NC1=O
InChIInChI=1S/C14H23NO3/c1-3-6-10(7-4-2)8-5-9-11-12(16)14(18)15-13(11)17/h10H,3-9H2,1-2H3,(H2,15,16,17,18)
InChIKeyVDZPUJCCQPOSHE-UHFFFAOYSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione?
The IUPAC name of 3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione (CID 70508806) is 3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione?
The canonical SMILES for 3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione is CCCC(CCC)CCCC1=C(O)C(=O)NC1=O.
What is the InChIKey of 3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione?
The InChIKey is VDZPUJCCQPOSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-6-10(7-4-2)8-5-9-11-12(16)14(18)15-13(11)17/h10H,3-9H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione?
3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione has a molecular weight of 253.34 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-propylheptyl)pyrrole-2,5-dione is sourced from PubChem (CID 70508806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).