3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one

C15H23NO2 — CID 175418763

IUPAC3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1CCC
InChIInChI=1S/C15H23NO2/c1-3-5-10-15(18)13-9-7-6-8-12(13)14(17)16(15)11-4-2/h6,8,18H,3-5,7,9-11H2,1-2H3
InChIKeyNJSDZDJMBSRTNH-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.76
Rot. Bonds5

About 3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one

3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one (PubChem CID 175418763) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one
PubChem CID175418763
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1CCC
InChIInChI=1S/C15H23NO2/c1-3-5-10-15(18)13-9-7-6-8-12(13)14(17)16(15)11-4-2/h6,8,18H,3-5,7,9-11H2,1-2H3
InChIKeyNJSDZDJMBSRTNH-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one?
The IUPAC name of 3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one (CID 175418763) is 3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one.
What is the SMILES notation for 3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one?
The canonical SMILES for 3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one is CCCCC1(O)C2=C(C=CCC2)C(=O)N1CCC.
What is the InChIKey of 3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one?
The InChIKey is NJSDZDJMBSRTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-5-10-15(18)13-9-7-6-8-12(13)14(17)16(15)11-4-2/h6,8,18H,3-5,7,9-11H2,1-2H3.
What are the key properties of 3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one?
3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one has a molecular weight of 249.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-hydroxy-2-propyl-4,5-dihydroisoindol-1-one is sourced from PubChem (CID 175418763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).