2-Heptylfuran
PubChem CID: 19603
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| Compound Synonyms | 2-HEPTYLFURAN, 2-n-Heptylfuran, 3777-71-7, Furan, 2-heptyl-, FEMA No. 3401, CCRIS 6901, UNII-7W55A39QXM, 7W55A39QXM, EINECS 223-236-8, HEPTYLFURAN, 2-N-, 2-HEPTYLFURAN [FHFI], DTXSID2063187, FEMA 3401, CHEBI:167091, Furan, heptyl-, 2nHeptylfuran, 2-heptyluran, 2-Heptyl-furan, Furan, 2heptyl, MFCD00051820, SCHEMBL1868812, DTXCID3039404, AKOS005266535, PS-11660, DB-021419, NS00012524, G90004, Q27268935, 223-236-8 |
|---|---|
| Ghose Rule | True |
| 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 | Furans |
| Deep Smiles | CCCCCCCcccco5 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | 2-Heptylfuran is a lipid-derived Maillard product. It can be used as a flavouring ingredient. It is found in french fried potato, fried or roasted chicken, roast guinea hen, cooked beef, heated beef fat, used frying oils, roast filbert, endive, avocado fruit and fresh ripe tomatoes. |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| 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-heptylfuran |
| Prediction Hob | 1.0 |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHTUFJXTYNLISA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6363636363636364 |
| Rotatable Bond Count | 6.0 |
| Synonyms | FEMA 3401, 2-Heptyl-furan, 2-N-Heptylfuran, 2-heptylfuran |
| Esol Class | Soluble |
| Functional Groups | coc |
| Compound Name | 2-Heptylfuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 166.26 |
| 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 | -3.7756701333333336 |
| Inchi | InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3 |
| Smiles | CCCCCCCC1=CC=CO1 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643501 - 5. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408 - 6. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212