2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H23NO3 — CID 114151794

IUPAC2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(CO)CCCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C14H23NO3/c1-10(9-16)5-4-8-15-13(17)11-6-2-3-7-12(11)14(15)18/h10-12,16H,2-9H2,1H3
InChIKeyDIBYKTLOTGXSTA-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.57
Rot. Bonds5

About 2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 114151794) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID114151794
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(CO)CCCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C14H23NO3/c1-10(9-16)5-4-8-15-13(17)11-6-2-3-7-12(11)14(15)18/h10-12,16H,2-9H2,1H3
InChIKeyDIBYKTLOTGXSTA-UHFFFAOYSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 114151794) is 2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC(CO)CCCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is DIBYKTLOTGXSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(9-16)5-4-8-15-13(17)11-6-2-3-7-12(11)14(15)18/h10-12,16H,2-9H2,1H3.
What are the key properties of 2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 253.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 114151794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).