2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione

C13H15NO4 — CID 11448047

IUPAC2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione
SMILESCC[C@H](CCO)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H15NO4/c1-2-9(7-8-15)18-14-12(16)10-5-3-4-6-11(10)13(14)17/h3-6,9,15H,2,7-8H2,1H3/t9-/m1/s1
InChIKeyIBCFCHDJDAITPL-SECBINFHSA-N
MW249.27 g/mol
LogP1.38
Rot. Bonds5

About 2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione

2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione (PubChem CID 11448047) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione
PubChem CID11448047
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione
SMILESCC[C@H](CCO)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H15NO4/c1-2-9(7-8-15)18-14-12(16)10-5-3-4-6-11(10)13(14)17/h3-6,9,15H,2,7-8H2,1H3/t9-/m1/s1
InChIKeyIBCFCHDJDAITPL-SECBINFHSA-N
XLogP1.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione?
The IUPAC name of 2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione (CID 11448047) is 2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione?
The canonical SMILES for 2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione is CC[C@H](CCO)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione?
The InChIKey is IBCFCHDJDAITPL-SECBINFHSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-9(7-8-15)18-14-12(16)10-5-3-4-6-11(10)13(14)17/h3-6,9,15H,2,7-8H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione?
2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione has a molecular weight of 249.27 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 11448047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).