7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione

C15H21NO3 — CID 21190285

IUPAC7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione
SMILESCC(C)(CCO)CCC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C15H21NO3/c1-14(2,9-10-17)7-8-15-6-4-3-5-11(15)12(18)16-13(15)19/h3-6,11,17H,7-10H2,1-2H3,(H,16,18,19)
InChIKeyWMQCMHCMDAQLKJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.56
Rot. Bonds5

About 7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione

7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione (PubChem CID 21190285) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione
PubChem CID21190285
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione
SMILESCC(C)(CCO)CCC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C15H21NO3/c1-14(2,9-10-17)7-8-15-6-4-3-5-11(15)12(18)16-13(15)19/h3-6,11,17H,7-10H2,1-2H3,(H,16,18,19)
InChIKeyWMQCMHCMDAQLKJ-UHFFFAOYSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione 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 7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione (CID 21190285) is 7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione is CC(C)(CCO)CCC12C=CC=CC1C(=O)NC2=O.
What is the InChIKey of 7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione?
The InChIKey is WMQCMHCMDAQLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-14(2,9-10-17)7-8-15-6-4-3-5-11(15)12(18)16-13(15)19/h3-6,11,17H,7-10H2,1-2H3,(H,16,18,19).
What are the key properties of 7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione?
7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione has a molecular weight of 263.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(5-hydroxy-3,3-dimethylpentyl)-3aH-isoindole-1,3-dione is sourced from PubChem (CID 21190285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).