(13Cis)-4-Oxoretinoic Acid

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Properties Simple | Detailed

Formula C20H26O3
IUPAC Name (2z,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Molecular Mass 314.419 g·mol−1
Heat of Formation -462.4 ± 16.7 kJ·mol−1
Dipole Moment 6.89 ± 1.08 D
Volume 418.79 Å 3
Surface Area 369.19 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -0.88 ± eV
Point Group Symmetry C1
Synonyms
  • (2z,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid
  • (2z,4e,6e,8e)-9-(3-keto-2,6,6-trimethyl-1-cyclohexenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid
  • 13-cis-4-oxoretinoic acid
  • 4-oxo-13-cis retinoic acid
  • 4-oxo-13-cis-retinoic acid
  • 4-oxo-isotretinoin
  • oxoretinoic acid
  • retinoic acid, 4-oxo-, 13-cis-
  • ro 22-6595
CAS Number(s)
  • 71748-58-8
InChIKey GGCUJPCCTQNTJF-FAOQNJJDSA-N
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