2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H21NO3 — CID 61250923

IUPAC2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CC(CO)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H21NO3/c1-9(2)7-10(8-16)15-13(17)11-5-3-4-6-12(11)14(15)18/h3-4,9-12,16H,5-8H2,1-2H3
InChIKeyXRAIUYCIDGVPPE-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.34
Rot. Bonds4

About 2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 61250923) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID61250923
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CC(CO)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H21NO3/c1-9(2)7-10(8-16)15-13(17)11-5-3-4-6-12(11)14(15)18/h3-4,9-12,16H,5-8H2,1-2H3
InChIKeyXRAIUYCIDGVPPE-UHFFFAOYSA-N
XLogP1.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 61250923) is 2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)CC(CO)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XRAIUYCIDGVPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)7-10(8-16)15-13(17)11-5-3-4-6-12(11)14(15)18/h3-4,9-12,16H,5-8H2,1-2H3.
What are the key properties of 2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 251.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 61250923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).