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3-Methyl-2-(3-methylbut-2-enyl)-furan

PubChem CID: 84825

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Compound Synonyms rosefuran, 15186-51-3, 3-methyl-2-(3-methylbut-2-enyl)furan, Furan, 3-methyl-2-(3-methyl-2-butenyl)-, .alpha.-Naginatene, 3-Methyl-2-(3-methylbut-2-enyl)-furan, PNC9VDU98G, Furan, 3-methyl-2-(3-methyl-2-buten-1-yl)-, .GAMMA.-CLAUSENANE, 2-(3-methyl-2-butenyl)-3-methylfuran, DTXSID9065865, FEMA NO. 4174, 3-METHYL-2(3-METHYLBUT-2-EN-1-YL)FURAN, 2(3-METHYL-2-BUTENYL)-3-METHYLFURAN, 3-METHYL-2-(3-METHYL-2-BUTENYL)FURAN, 3-METHYL-2(3-METHYLBUT-2-EN-1-YL)FURAN [FHFI], (methylbutenyl)-methylfuran,2-(3-methyl-2-butenyl)-3-methylfuran, alpha-Naginatene, UNII-PNC9VDU98G, GAMMA-CLAUSENANE, SCHEMBL3503787, DTXCID7034919, 2-(3'-methyl-2'-butenyl)-3-methylfuran, 3-Methyl-2-(3-methyl-but-2-enyl)-furan, NS00125803, Q7368190
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 13.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCC1
Np Classifier Class Acyclic monoterpenoids
Deep Smiles CC=CCcoccc5C))))))))C
Heavy Atom Count 11.0
Classyfire Class Heteroaromatic compounds
Description 3-methyl-2(3-methylbut-2-en-1-yl)furan is a member of the class of compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 3-methyl-2(3-methylbut-2-en-1-yl)furan is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-methyl-2(3-methylbut-2-en-1-yl)furan is a caramel, green, and minty tasting compound found in ginger, which makes 3-methyl-2(3-methylbut-2-en-1-yl)furan a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level C1CCOC1
Isotope Atom Count 0.0
Molecular Complexity 145.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-methyl-2-(3-methylbut-2-enyl)furan
Prediction Hob 1.0
Class Heteroaromatic compounds
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 3.3
Superclass Organoheterocyclic compounds
Gsk 4 400 Rule True
Molecular Formula C10H14O
Scaffold Graph Node Bond Level c1ccoc1
Prediction Swissadme 0.0
Inchi Key UTSGPHXOHJSDBC-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.4
Logs -3.665
Rotatable Bond Count 2.0
Logd 3.673
Synonyms 2-(3-methyl-2-butenyl)-3-methylfuran, 2-(3'-methyl-2'-butenyl)-3-methylfuran, 3-Methyl-2-(3-methyl-2-butenyl)furan, Alpha-naginatene, Furan, 3-methyl-2-(3-methyl-2-buten-1-yl)-, Furan, 3-methyl-2-(3-methyl-2-butenyl)-, Rose furan, Rosefuran, rosefuran
Esol Class Soluble
Functional Groups CC=C(C)C, coc
Compound Name 3-Methyl-2-(3-methylbut-2-enyl)-furan
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 150.104
Formal Charge 0.0
Monoisotopic Mass 150.104
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 150.22
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -3.0610338363636362
Inchi InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3
Smiles CC1=C(OC=C1)CC=C(C)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Heteroaromatic compounds
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.981593
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.963167
  • 6. Outgoing r'ship FOUND_IN to/from Cymbopogon Jwarancusa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1509023
  • 7. Outgoing r'ship FOUND_IN to/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Ferula Persica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1496
  • 9. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700402
  • 10. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698515
  • 11. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698515
  • 12. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128
  • 13. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036
  • 15. Outgoing r'ship FOUND_IN to/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036
  • 16. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
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