2,2,4,6,6-Pentamethylheptane
PubChem CID: 26058
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,2,4,6,6-PENTAMETHYLHEPTANE, 13475-82-6, Heptane, 2,2,4,6,6-pentamethyl-, Permethyl 99A, UNII-A8289P68Y2, 2,2,4,6,6-pentamethyl-heptane, C12 ISOPARAFFIN, EINECS 236-757-0, DTXSID0042034, CHEBI:77509, VKPSKYDESGTTFR-UHFFFAOYSA-, EC 236-757-0, A8289P68Y2, GRANRESIN MQI-T50 COMPONENT ISODODECANE, 2,2,4,6,6-Pentamethylheptane 100 microg/mL in Acetonitrile, PMH cpd, MFCD00026334, ISODODECANE [INCI], DTXCID8022034, DTXSID801010026, Heptane, 2,2,4,6,6pentamethyl, AKOS024256485, FP74954, LS-14162, NS00003896, P0047, A10885, Q27147086, 250-816-8 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCC)C)C)))CCC)C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 104.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,4,6,6-pentamethylheptane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKPSKYDESGTTFR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -6.306 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.477 |
| Synonyms | heptane, 2,2,4,6,6-pentamethyl- |
| Esol Class | Moderately soluble |
| Compound Name | 2,2,4,6,6-Pentamethylheptane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 170.33 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.128607999999999 |
| Inchi | InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3 |
| Smiles | CC(CC(C)(C)C)CC(C)(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 Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 2. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 3. Outgoing r'ship
FOUND_INto/from Combretum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all