ChemSpider 2D Image | (1R,3aR,5aS,8aR)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate | C15H21O2

(1R,3aR,5aS,8aR)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate

  • Molecular FormulaC15H21O2
  • Average mass233.327 Da
  • Monoisotopic mass233.154709 Da
  • ChemSpider ID28533248

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3aR,5aS,8aR)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-carboxylat [German] [ACD/IUPAC Name]
(1R,3aR,5aS,8aR)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate [ACD/IUPAC Name]
(1R,3aR,5aS,8aR)-1,7,7-Triméthyl-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-, ion(1-), (1R,3aR,5aS,8aR)- [ACD/Index Name]
(1R,3aR,5aS,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate
1-deoxypentalenate
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid anion that is the conjugate base of 1-deoxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:68650

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 353.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.8±6.0 kJ/mol
Flash Point: 168.5±13.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 100.00
ACD/KOC (pH 5.5): 594.19
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 9.83
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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