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Trans-3-methyldodec-cis-6-en-4-olide

PubChem CID: 101251213

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Compound Synonyms Trans-3-methyldodec-cis-6-en-4-olide, (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one, (4R,5S)-4-methyl-5-((Z)-oct-2-enyl)oxolan-2-one, CHEBI:227315
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 15.0
Isotope Atom Count 0.0
Molecular Complexity 221.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one
Prediction Hob 1.0
Xlogp 4.1
Molecular Formula C13H22O2
Prediction Swissadme 1.0
Inchi Key LHLQGGXPUHSSSP-WZIXFXTNSA-N
Fcsp3 0.7692307692307693
Logs -5.321
Rotatable Bond Count 6.0
Logd 4.375
Compound Name Trans-3-methyldodec-cis-6-en-4-olide
Prediction Hob Swissadme 1.0
Exact Mass 210.162
Formal Charge 0.0
Monoisotopic Mass 210.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 210.31
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Esol -3.3183654
Inchi InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-12-11(2)10-13(14)15-12/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7-/t11-,12+/m1/s1
Smiles CCCCC/C=C\C[C@H]1[C@@H](CC(=O)O1)C
Nring 7.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients
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