1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione

C13H21NO3 — CID 107155503

IUPAC1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CC(O)CC(C)(C)C)C1=O
InChIInChI=1S/C13H21NO3/c1-8-9(2)12(17)14(11(8)16)7-10(15)6-13(3,4)5/h10,15H,6-7H2,1-5H3
InChIKeyJZSWFYJUUOOHJJ-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.49
Rot. Bonds3

About 1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione

1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 107155503) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID107155503
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CC(O)CC(C)(C)C)C1=O
InChIInChI=1S/C13H21NO3/c1-8-9(2)12(17)14(11(8)16)7-10(15)6-13(3,4)5/h10,15H,6-7H2,1-5H3
InChIKeyJZSWFYJUUOOHJJ-UHFFFAOYSA-N
XLogP1.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
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 1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione (CID 107155503) is 1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(CC(O)CC(C)(C)C)C1=O.
What is the InChIKey of 1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is JZSWFYJUUOOHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8-9(2)12(17)14(11(8)16)7-10(15)6-13(3,4)5/h10,15H,6-7H2,1-5H3.
What are the key properties of 1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione?
1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 239.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 107155503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).