(3As,4S,7Ar)-4-Isobutyl-6-Methyl-5-Oxo-3A,4,5,7A-Tetrahydro-1H-Indene-3-Carboxylic Acid

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Properties Simple | Detailed

Formula C15H20O3
IUPAC Name (3ar,7s,7as)-7-isobutyl-5-methyl-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid
Molecular Mass 248.317 g·mol−1
Heat of Formation -518.5 ± 16.7 kJ·mol−1
Dipole Moment 4.72 ± 1.08 D
Volume 313.41 Å 3
Surface Area 265.72 Å 2
HOMO Energy -9.86 ± 0.55 eV
LUMO Energy -0.43 ± eV
Point Group Symmetry C1
Synonyms
  • (3ar,7s,7as)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid
  • (3ar,7s,7as)-7-isobutyl-5-methyl-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid
  • (3ar,7s,7as)-7-isobutyl-6-keto-5-methyl-3,3a,7,7a-tetrahydroindene-1-carboxylic acid
InChIKey PAAFIIOBYWWYMS-KGYLQXTDSA-N
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Elements H C O