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2,6,6-Trimethyl-2-vinyltetrahydropyran

PubChem CID: 522514

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Compound Synonyms 7392-19-0, LIMETOL, 2-ethenyl-2,6,6-trimethyloxane, 2,6,6-Trimethyl-2-vinyltetrahydropyran, Linaloyl oxide, 2,2,6-Trimethyl-6-vinyltetrahydropyran, Bois de rose oxide, 2H-Pyran, 2-ethenyltetrahydro-2,6,6-trimethyl-, 13837-56-4, 2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran, GERANIC OXIDE, FEMA No. 3735, 2H-Pyran, tetrahydro-2,2,6-trimethyl-6-vinyl-, Tetrahydro-2,2,6-trimethyl-6-vinyl-2H-pyran, 2-Ethenyltetrahydro-2,6,6-trimethyl-2H-pyran, Linalool 3,7-oxide, 2,6,6-Trimethyl-2-ethenyltetrahydropyran, 2,6,6-Trimethyl-2-ethenyltetrahydro-2H-pyran, EINECS 230-983-3, EINECS 237-550-8, 2H-Pyran,2-ethenyltetrahydro-2,6,6-trimethyl-, V3824Q785M, 2-VINYLTETRAHYDRO-2,6,6-TRIMETHYL-2H-PYRAN, 2,6,6-Trimethoxy-2-vinyltetrahydropyran, 2,2,6-Trimethyl-6-ethenyl-tetrahydropyran, DTXSID8051338, CHEBI:132848, 2,6,6-Trimethyl-2-vinyl-tetrahydropyrane, Dehydroxylinalool oxide A, 2,2,6-TRIMETHYL-6-VINYLTETRAHYDROPYRANE, (1)-Tetrahydro-2,6,6-trimethyl-2-vinyl-2H-pyran, 2,6,6-TRIMETHYL-2-VINYLTETRAHYDRO-2H-PYRAN, PYRAN, TETRAHYDRO-2,2,6-TRIMETHYL-6-VINYL-, 2,6,6-TRIMETHYL-6-VINYLTETRAHYDROPYRAN [FHFI], (+/-)-2,6,6-TRIMETHYL-2-VINYLTETRAHYDROPYRAN, 2,6,6-TRIMETHYL-2-VINYLTETRAHYDROPYRAN, (+/-)-, Geranic_oxide, UNII-V3824Q785M, FEMA 3735, 2,2,6-Trimethyl-6-vinyl-tetrahydropyran, SCHEMBL583643, (+-)-tetrahydro-2,6,6-trimethyl-2-vinyl-2H-pyran, DTXCID3029940, HAA39219, AKOS006281378, 2-vinyl-2,6,6-trimethyl tetrahydropyran, DB-239415, NS00019922, NS00086244, 2,6,6-Trimethyl-2-ethenyltetrahydro-2-pyran, 2,6,6-TRIMETHYL-6-VINYLTETRAHYDROPYRAN, 2-Ethenyltetrahydro-2,6,6-trimethylpyran, 9CI, Q27291478, 13226-34-1, 237-550-8
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 9.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Acyclic monoterpenoids
Deep Smiles C=CCC)CCCCO6)C)C
Heavy Atom Count 11.0
Classyfire Class Oxanes
Description Dehydroxylinalool 3,7-oxide is a flavouring and fragrence ingredient. It is found in roselle tea, muscat grapes, lime oil, alfalfa, riesling wine, grapefruit, yellow passion fruit, apricot, blackberry, blueberry, nectarine, cherimoya, papaya and curuba fruits.
Scaffold Graph Node Level C1CCOCC1
Isotope Atom Count 0.0
Molecular Complexity 160.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-ethenyl-2,6,6-trimethyloxane
Prediction Hob 1.0
Class Oxanes
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 2.4
Superclass Organoheterocyclic compounds
Gsk 4 400 Rule True
Molecular Formula C10H18O
Scaffold Graph Node Bond Level C1CCOCC1
Prediction Swissadme 0.0
Inchi Key NETOHYFTCONTDT-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -2.283
Rotatable Bond Count 1.0
Logd 2.649
Synonyms 2-Ethenyltetrahydro-2,6,6-trimethyl-2H-pyran, 2-Ethenyltetrahydro-2,6,6-trimethylpyran, 9CI, 2-Vinyltetrahydro-2,6,6-trimethyl-2H-pyran, 2,2,6-Trimethyl-6-vinyl-tetrahydropyran, 2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran, 2,2,6-Trimethyl-6-vinyltetrahydropyran, 2,6,6-Trimethyl-2-ethenyltetrahydro-2-pyran, 2,6,6-trimethyl-2-ethenyltetrahydro-2H-pyran, 2,6,6-trimethyl-2-ethenyltetrahydropyran, 2,6,6-trimethyl-2-vinyl-tetrahydropyrane, 2,6,6-Trimethyl-2-vinyltetrahydropyran, 2H-Pyran, 2-ethenyltetrahydro-2,6,6-trimethyl-, 2H-Pyran, tetrahydro-2,2,6-trimethyl-6-vinyl-, Dehydroxylinalool 3,7-oxide, Dehydroxylinalool oxide a, FEMA 3735, Linaloyl oxide, Tetrahydro-2,2,6-trimethyl-6-vinyl-2H-pyran, 2,6,6-Trimethyl-2-ethenyltetrahydro-2H-pyran, 2,6,6-Trimethyl-2-ethenyltetrahydropyran, Linalool 3,7-oxide, 2,6,6-Trimethyl-2-vinyl-tetrahydropyrane, 2-ethenyltetrahydro-2,6,6-Trimethylpyran, 9ci, 2,2,6-trimethyl-2-vinyl-tetrahydropyran, 2,2,6-trimethyl-6-vinyltetrahydropyran, 2,6,6-trimethyl-2-vinyl tetrahydropyran, 2,6,6-trimethyl-2-vinyltetrahydropyran, 2-ethenyltetrahydro-2,6,6-trimethyl-2h-pyran, linaloyl oxide
Substituent Name Oxane, Saccharide, Oxacycle, Ether, Dialkyl ether, Hydrocarbon derivative, Organooxygen compound, Aliphatic heteromonocyclic compound
Esol Class Soluble
Functional Groups C=CC, COC
Compound Name 2,6,6-Trimethyl-2-vinyltetrahydropyran
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 154.136
Formal Charge 0.0
Monoisotopic Mass 154.136
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 154.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.2486686000000002
Inchi InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3
Smiles CC1(CCCC(O1)(C)C=C)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Oxanes
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Garcinia Atroviridis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3118
  • 3. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190
  • 4. Outgoing r'ship FOUND_IN to/from Hibiscus Sabdariffa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 5. Outgoing r'ship FOUND_IN to/from Ixora Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060406
  • 9. Outgoing r'ship FOUND_IN to/from Prunus Armeniaca (Plant) Rel Props:Reference:ISBN:9788185042145
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