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3-Furaldehyde

PubChem CID: 10351

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Compound Synonyms 3-Furaldehyde, furan-3-carbaldehyde, 498-60-2, 3-Furancarboxaldehyde, Furan-3-carboxaldehyde, 3-Formylfuran, 3-furfural, CHEBI:87609, 3-furancarbaldehyde, MFCD00010424, UNII-POB632X444, POB632X444, DTXSID40198076, 3-Furancarboxaldehyde, >=97%, 3furaldehyde, 3furancarboxaldehyde, CHEMBL2228160, DTXCID70120567, CS-M0782, STR02022, BDBM50486228, GEO-01440, 3-Furfuraldehyde, 3-Furancarboxaldehyde, AKOS000289061, FF00488, SB60959, BP-20266, HY-76224, SY013826, DB-002732, F0354, EN300-66749, doi:10.14272/AZVSIHIBYRHSLB-UHFFFAOYSA-N.1, Q27159772, F2191-0143, Z1065630348, 629-448-0
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 30.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCC1
Deep Smiles O=Cccocc5
Heavy Atom Count 7.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCOC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 70.5
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P80456, O42713
Iupac Name furan-3-carbaldehyde
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 0.5
Gsk 4 400 Rule True
Molecular Formula C5H4O2
Scaffold Graph Node Bond Level c1ccoc1
Prediction Swissadme 0.0
Inchi Key AZVSIHIBYRHSLB-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -1.33
Rotatable Bond Count 1.0
Logd 1.068
Synonyms 3-furaldehyde
Esol Class Very soluble
Functional Groups cC=O, coc
Compound Name 3-Furaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 96.0211
Formal Charge 0.0
Monoisotopic Mass 96.0211
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 96.08
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.2195984285714285
Inchi InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H
Smiles C1=COC=C1C=O
Nring 1.0
Defined Bond Stereocenter Count 0.0
Egan Rule True

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  • 40. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients
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  • 43. Outgoing r'ship FOUND_IN to/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Cinnamomum Cecidodaphne (Plant) Rel Props:Reference:
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  • 65. Outgoing r'ship FOUND_IN to/from Cinnamomum Zeylanicum (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813288
  • 67. Outgoing r'ship FOUND_IN to/from Cyperus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813288
  • 68. Outgoing r'ship FOUND_IN to/from Neolitsea Cassia (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Prunus Mume (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
  • 71. Outgoing r'ship FOUND_IN to/from Vitis Adnata (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Vitis Amurensis (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Vitis Araneosus (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Vitis Bifurcate (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Vitis Carnosa (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Vitis Coignetiae (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Vitis Heyneana (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Vitis Indica (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Vitis Labrusca (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Vitis Lanata (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Vitis Latifolia (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Vitis Pallida (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Vitis Pedata (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Vitis Planicaulis (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Vitis Quadrangularis (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Vitis Repens (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Vitis Rugosa (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Vitis Setosa (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Vitis Silvestris (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Vitis Tomentosa (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Vitis Trifolia (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 94. Outgoing r'ship FOUND_IN to/from Vitis Vulpina (Plant) Rel Props:Reference:
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