2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one

C16H25NO2 — CID 175418760

IUPAC2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one
SMILESCCCCN1C(=O)C2=C(CCC=C2)C1(O)CCCC
InChIInChI=1S/C16H25NO2/c1-3-5-11-16(19)14-10-8-7-9-13(14)15(18)17(16)12-6-4-2/h7,9,19H,3-6,8,10-12H2,1-2H3
InChIKeyCGBZEUQBECAWGY-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.15
Rot. Bonds6

About 2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one

2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one (PubChem CID 175418760) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one.

Molecular Properties

Compound Name2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one
PubChem CID175418760
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one
SMILESCCCCN1C(=O)C2=C(CCC=C2)C1(O)CCCC
InChIInChI=1S/C16H25NO2/c1-3-5-11-16(19)14-10-8-7-9-13(14)15(18)17(16)12-6-4-2/h7,9,19H,3-6,8,10-12H2,1-2H3
InChIKeyCGBZEUQBECAWGY-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one?
The IUPAC name of 2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one (CID 175418760) is 2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one.
What is the SMILES notation for 2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one?
The canonical SMILES for 2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one is CCCCN1C(=O)C2=C(CCC=C2)C1(O)CCCC.
What is the InChIKey of 2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one?
The InChIKey is CGBZEUQBECAWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-5-11-16(19)14-10-8-7-9-13(14)15(18)17(16)12-6-4-2/h7,9,19H,3-6,8,10-12H2,1-2H3.
What are the key properties of 2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one?
2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one has a molecular weight of 263.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutyl-3-hydroxy-4,5-dihydroisoindol-1-one is sourced from PubChem (CID 175418760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).