2-Methylbutyl decanoate
PubChem CID: 3017826
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Methylbutyl decanoate, 68067-33-4, QT43PGU4HA, EINECS 268-335-7, Decanoic acid, 2-methylbutyl ester, UNII-QT43PGU4HA, CHEBI:87330, DTXSID90987513, SCHEMBL4624898, DTXCID401414672, NS00064188, Q27159532, 268-335-7 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbutyl decanoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Is Pains | False |
| Molecular Formula | C15H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRJPVFOFQVUVLG-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 12.0 |
| Compound Name | 2-Methylbutyl decanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 242.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 242.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.022198599999999 |
| Inchi | InChI=1S/C15H30O2/c1-4-6-7-8-9-10-11-12-15(16)17-13-14(3)5-2/h14H,4-13H2,1-3H3 |
| Smiles | CCCCCCCCCC(=O)OCC(C)CC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients