2-Octylfuran
PubChem CID: 77845
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| Compound Synonyms | 2-Octylfuran, 4179-38-8, Furan, 2-octyl-, 2-n-Octylfuran, EINECS 224-049-4, 2-N-OCTYLFURAN, 98, CHEBI:87592, DTXSID80194613, 2nOctylfuran, 2-octyl furan, 2-Octyl-furan, SCHEMBL1863821, DTXCID20117104, AKOS006230673, NS00022166, Q27159757, 224-049-4 |
|---|---|
| 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 | CCCCCCCCcccco5 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-octylfuran |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H20O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RADIRWIUSSENFC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2-octyl furan+, 2-octylfuran, 2n-octyl furan |
| Esol Class | Moderately soluble |
| Functional Groups | coc |
| Compound Name | 2-Octylfuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 180.29 |
| 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 | -4.113119584615385 |
| Inchi | InChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3 |
| Smiles | CCCCCCCCC1=CC=CO1 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643676 - 2. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960277 - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all