2-(2-Ethylhexyl)-3a,4,7,7a-tetrahydro-4-methyl-7-(1-methylethyl)-4,7-ethano-1H-isoindole-1,3(2H)-dione
Basic information
- CAS
13358-11-7- Standard SMILES
CCCCC(CC)CN1C(=O)C2C(C1=O)C1(C(C)C)C=CC2(C)CC1- InChIKey
MVKYQJHRHHQPDM-UHFFFAOYSA-N- Molecular formula
- C22H35NO2
- Average molar mass
- 345.5 g/mol
- Monoisotopic mass
- 345.26677936
Names & identifiers
- Preferred name
- 2-(2-Ethylhexyl)-3a,4,7,7a-tetrahydro-4-methyl-7-(1-methylethyl)-4,7-ethano-1H-isoindole-1,3(2H)-dione
- IUPAC
- 4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
- English name
- 7-Ethano-1H-isoindole-1, 3(2H)-dion, 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro-4-methyl-7-(1-methylethy4
- Molecular formula
- C22H35NO2
- Molecular weight
- 345.52
Names & synonyms
Synepirin 50013358-11-72A5S1H7FO1DTXSID9042176Bicyclo(2.2.2)oct-5-ene-2,3-dicarboximide, N-(2-ethylhexyl)-1-isopropyl-4-methyl-4,7-Ethano-1H-isoindole-1,3(2H)-dione, 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro-4-methyl-7-(1-methylethyl)-N-(2-Ethylhexyl)-1-isopropyl-4-methylbiclyclo(2:2:2)oct-5-ene-2,3-dicarboximideN-(2-Ethylhexyl)-1-isopropyl-4-methylbiclyclo[2:2:2]oct-5-ene-2,3-dicarboximideRefChem:1060866DTXCID70221762-(2-Ethylhexyl)-3a,4,7,7a-tetrahydro-4-methyl-7-(1-methylethyl)-4,7-ethano-1H-isoindole-1,3(2H)-dioneAI3-26991
Show more names
N-(2-Ethylhexyl)-1-isopropyl-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarbimideN-(2-Ethylhexyl)-1-isopropyl-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboximidebicyclo(2.2.2)oct-5-ene-2,3-dicarboximide, n-(2-ethylhexyl)-1-isopropyl-4-methy
AI 3-26991UNII-2A5S1H7FO1SCHEMBL3712610MVKYQJHRHHQPDM-UHFFFAOYSA-N4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione7-Ethano-1H-isoindole-1, 3(2H)-dion, 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro-4-methyl-7-(1-methylethy4NS001236102-(2-Ethylhexyl)-4-methyl-7-(propan-2-yl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 37.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 581
Physicochemical properties
- Boiling point
- 185 · 185-189 °C(Press: 0.20 Torr)
- Density
- 1.037 · 1.037±0.06 g/cm3(Predicted)
- pka
- -7.53 · -7.53±0.60(Predicted)
- FDA UNII
- 2 A5S1H7FO1 · 2A5S1H7FO1
- EPA Substance Registry System
- 2 · N-(2-Ethylhexyl)-1-isopropyl-4-methylbiclyclo[2:2:2]oct-5-ene-2,3-dicarboximide (13358-11-7)
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