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

C17H27NO2 — CID 175418766

IUPAC3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one
SMILESCCCCCN1C(=O)C2=C(CCC=C2)C1(O)CCCC
InChIInChI=1S/C17H27NO2/c1-3-5-9-13-18-16(19)14-10-7-8-11-15(14)17(18,20)12-6-4-2/h7,10,20H,3-6,8-9,11-13H2,1-2H3
InChIKeyHHJWEDOYNQHHQK-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.54
Rot. Bonds7

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

3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one (PubChem CID 175418766) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one
PubChem CID175418766
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one
SMILESCCCCCN1C(=O)C2=C(CCC=C2)C1(O)CCCC
InChIInChI=1S/C17H27NO2/c1-3-5-9-13-18-16(19)14-10-7-8-11-15(14)17(18,20)12-6-4-2/h7,10,20H,3-6,8-9,11-13H2,1-2H3
InChIKeyHHJWEDOYNQHHQK-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one?
The IUPAC name of 3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one (CID 175418766) is 3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one.
What is the SMILES notation for 3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one?
The canonical SMILES for 3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one is CCCCCN1C(=O)C2=C(CCC=C2)C1(O)CCCC.
What is the InChIKey of 3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one?
The InChIKey is HHJWEDOYNQHHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-5-9-13-18-16(19)14-10-7-8-11-15(14)17(18,20)12-6-4-2/h7,10,20H,3-6,8-9,11-13H2,1-2H3.
What are the key properties of 3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one?
3-butyl-3-hydroxy-2-pentyl-4,5-dihydroisoindol-1-one has a molecular weight of 277.41 g/mol, XLogP of 3.54, 7 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-pentyl-4,5-dihydroisoindol-1-one is sourced from PubChem (CID 175418766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).