Farnesane
PubChem CID: 19773
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| Compound Synonyms | Farnesane, 2,6,10-TRIMETHYLDODECANE, 3891-98-3, Farnesan, Dodecane, 2,6,10-trimethyl-, Dodecane,2,6,10-trimethyl-, HEMISQUALANE, 8X81V0IT6Q, NEOSSANCE TMD, UNII-8X81V0IT6Q, DTXSID1058634, CHEBI:36756, EC 622-542-2, 2,6,10-Trimethyldodecane, Farnesan, , MFCD00027077, 2,6,10-trimethyl dodecane, 2,6,10-trimethyl-dodecane, Dodecane, 2,6,10trimethyl, DTXCID9032321, C15H32, AKOS024334439, AS-58771, CS-0452006, NS00005258, E78326, Q27116951, 7B5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCCC)C)))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | 2,6,10-trimethyldodecane, also known as farnesan, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Thus, 2,6,10-trimethyldodecane is considered to be an isoprenoid lipid molecule. 2,6,10-trimethyldodecane can be found in black walnut, which makes 2,6,10-trimethyldodecane a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 126.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,10-trimethyldodecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFHFHLSMISYUAQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -6.799 |
| Rotatable Bond Count | 9.0 |
| Logd | 6.037 |
| Synonyms | 2,6,10-Trimethyldodecane, Dodecane, 2,6,10-trimethyl-, Farnesan, Farnesane, 2,6,10-trimethyl dodecane, 2,6,10-trimethyl-dodecane, 2,6,10-trimethyldodecane, farnesane |
| Esol Class | Moderately soluble |
| Compound Name | Farnesane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 212.41 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.269110199999999 |
| Inchi | InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3 |
| Smiles | CCC(C)CCCC(C)CCCC(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Reference:https://doi.org/10.22034/ijps.2018.88539.1447 - 3. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643827 - 5. Outgoing r'ship
FOUND_INto/from Ipomoea Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698051 - 6. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965 - 7. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 11. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748