6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one

C15H19NO4 — CID 162842496

IUPAC6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one
SMILESCOc1c(C)c(OCC=C(C)CO)cc2c1CNC2=O
InChIInChI=1S/C15H19NO4/c1-9(8-17)4-5-20-13-6-11-12(7-16-15(11)18)14(19-3)10(13)2/h4,6,17H,5,7-8H2,1-3H3,(H,16,18)
InChIKeyYEFHULCRNHPQGZ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.56
Rot. Bonds5

About 6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one

6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one (PubChem CID 162842496) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one
PubChem CID162842496
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one
SMILESCOc1c(C)c(OCC=C(C)CO)cc2c1CNC2=O
InChIInChI=1S/C15H19NO4/c1-9(8-17)4-5-20-13-6-11-12(7-16-15(11)18)14(19-3)10(13)2/h4,6,17H,5,7-8H2,1-3H3,(H,16,18)
InChIKeyYEFHULCRNHPQGZ-UHFFFAOYSA-N
XLogP1.56
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one (CID 162842496) is 6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one is COc1c(C)c(OCC=C(C)CO)cc2c1CNC2=O.
What is the InChIKey of 6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one?
The InChIKey is YEFHULCRNHPQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9(8-17)4-5-20-13-6-11-12(7-16-15(11)18)14(19-3)10(13)2/h4,6,17H,5,7-8H2,1-3H3,(H,16,18).
What are the key properties of 6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one?
6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one has a molecular weight of 277.32 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-3-methylbut-2-enoxy)-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 162842496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).