Ethyl 3,3,4-trimethylpentanoate
PubChem CID: 10012374
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ethyl 3,3,4-trimethylpentanoate, 80246-74-8, 3,3,4-trimethyl-pentanoic acid ethyl ester, SCHEMBL2152161, CHEBI:87320, DTXSID60434089, SVZSYBFQSHHBQJ-UHFFFAOYSA-N, ethyl 3,3,4-trimethyl pentanoate, DB-114464, Q27159523 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3,3,4-trimethylpentanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVZSYBFQSHHBQJ-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Ethyl 3,3,4-trimethylpentanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4302615999999997 |
| Inchi | InChI=1S/C10H20O2/c1-6-12-9(11)7-10(4,5)8(2)3/h8H,6-7H2,1-5H3 |
| Smiles | CCOC(=O)CC(C)(C)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients