2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H19NO3 — CID 103924528

IUPAC2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CCCCCO
InChIInChI=1S/C13H19NO3/c15-9-5-1-4-8-14-12(16)10-6-2-3-7-11(10)13(14)17/h2-3,10-11,15H,1,4-9H2
InChIKeyQHQGCUBYVXHUJQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.10
Rot. Bonds5

About 2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 103924528) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID103924528
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CCCCCO
InChIInChI=1S/C13H19NO3/c15-9-5-1-4-8-14-12(16)10-6-2-3-7-11(10)13(14)17/h2-3,10-11,15H,1,4-9H2
InChIKeyQHQGCUBYVXHUJQ-UHFFFAOYSA-N
XLogP1.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 103924528) is 2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CCCCCO.
What is the InChIKey of 2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QHQGCUBYVXHUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c15-9-5-1-4-8-14-12(16)10-6-2-3-7-11(10)13(14)17/h2-3,10-11,15H,1,4-9H2.
What are the key properties of 2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 237.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 103924528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).