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

C13H21NO3 — CID 106146152

IUPAC1-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CC(C)(C)CCCO)C1=O
InChIInChI=1S/C13H21NO3/c1-9-10(2)12(17)14(11(9)16)8-13(3,4)6-5-7-15/h15H,5-8H2,1-4H3
InChIKeyHISFITYYKJEDIO-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.49
Rot. Bonds5

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

1-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 106146152) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID106146152
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CC(C)(C)CCCO)C1=O
InChIInChI=1S/C13H21NO3/c1-9-10(2)12(17)14(11(9)16)8-13(3,4)6-5-7-15/h15H,5-8H2,1-4H3
InChIKeyHISFITYYKJEDIO-UHFFFAOYSA-N
XLogP1.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione (CID 106146152) is 1-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(CC(C)(C)CCCO)C1=O.
What is the InChIKey of 1-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is HISFITYYKJEDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9-10(2)12(17)14(11(9)16)8-13(3,4)6-5-7-15/h15H,5-8H2,1-4H3.
What are the key properties of 1-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione?
1-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 239.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 106146152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).