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Search term: 1-deoxy-11-oxopentalenate (Found by synonym)

ChemSpider 2D Image | (1S,3aR,5aS,8aR)-1,7,7-Trimethyl-2-oxo-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate | C15H19O3


  • Molecular FormulaC15H19O3
  • Average mass247.310 Da
  • Monoisotopic mass247.133972 Da
  • ChemSpider ID28533300
  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3aR,5aS,8aR)-1,7,7-Trimethyl-2-oxo-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-carboxylat [German] [ACD/IUPAC Name]
(1S,3aR,5aS,8aR)-1,7,7-Trimethyl-2-oxo-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate [ACD/IUPAC Name]
(1S,3aR,5aS,8aR)-1,7,7-Triméthyl-2-oxo-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalène-4-carboxylate [French] [ACD/IUPAC Name]
Cyclopenta[c]pentalene-4-carboxylic acid, 1,2,3,3a,5a,6,7,8-octahydro-1,7,7-trimethyl-2-oxo-, ion(1-), (1S,3aR,5aS,8aR)- [ACD/Index Name]
  • Miscellaneous
    • Chemical Class:

      A 5-oxo monocarboxylic acid anion that is the conjugate base of 1-deoxy-11-oxopentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:70780

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Boiling Point: 402.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.7±6.0 kJ/mol
Flash Point: 211.2±23.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 6.92
ACD/KOC (pH 5.5): 74.13
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.16
Polar Surface Area: 57 Å2
Surface Tension:
Molar Volume:

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