ChemSpider 2D Image | (4R)-4-Hydroxy-4-[(1Z,3R)-3-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-2-cyclohexen-1-one | C13H20O3

(4R)-4-Hydroxy-4-[(1Z,3R)-3-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-2-cyclohexen-1-one

  • Molecular FormulaC13H20O3
  • Average mass224.296 Da
  • Monoisotopic mass224.141251 Da
  • ChemSpider ID32701703

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R)-4-Hydroxy-4-[(1Z,3R)-3-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(4R)-4-Hydroxy-4-[(1Z,3R)-3-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
(4R)-4-Hydroxy-4-[(1Z,3R)-3-hydroxy-1-butén-1-yl]-3,5,5-triméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
(4R,3R)-(Z)-(±)-4-hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
157903-14-5 [RN]
2-Cyclohexen-1-one, 4-hydroxy-4-[(1Z,3R)-3-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-, (4R)- [ACD/Index Name]
(4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethyl-1-cyclohex-2-enone
(4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
(4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one
23526-45-6 [RN]
More...

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

UNII:YA29LE727Y [DBID]
YA29LE727Y [DBID]
C01760 [DBID]
UNII-YA29LE727Y [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 362.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.4±6.0 kJ/mol
Flash Point: 187.1±24.4 °C
Index of Refraction: 1.567
Molar Refractivity: 64.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.72
ACD/KOC (pH 5.5): 121.25
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.72
ACD/KOC (pH 7.4): 121.25
Polar Surface Area: 58 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 198.3±3.0 cm3

Click to predict properties on the Chemicalize site


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