2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H31NO2 — CID 164800119

IUPAC2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1C=CC(CC(C)(C)C)C2C(=O)N(CC(C)(C)C)C(=O)C12
InChIInChI=1S/C19H31NO2/c1-12-8-9-13(10-18(2,3)4)15-14(12)16(21)20(17(15)22)11-19(5,6)7/h8-9,12-15H,10-11H2,1-7H3
InChIKeyFKCSYRBSSFNVFB-UHFFFAOYSA-N
MW305.46 g/mol
LogP3.89
Rot. Bonds2

About 2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 164800119) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID164800119
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1C=CC(CC(C)(C)C)C2C(=O)N(CC(C)(C)C)C(=O)C12
InChIInChI=1S/C19H31NO2/c1-12-8-9-13(10-18(2,3)4)15-14(12)16(21)20(17(15)22)11-19(5,6)7/h8-9,12-15H,10-11H2,1-7H3
InChIKeyFKCSYRBSSFNVFB-UHFFFAOYSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 164800119) is 2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1C=CC(CC(C)(C)C)C2C(=O)N(CC(C)(C)C)C(=O)C12.
What is the InChIKey of 2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FKCSYRBSSFNVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-12-8-9-13(10-18(2,3)4)15-14(12)16(21)20(17(15)22)11-19(5,6)7/h8-9,12-15H,10-11H2,1-7H3.
What are the key properties of 2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 305.46 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,2-dimethylpropyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 164800119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).