4-Methylhexyl 3-methylbutanoate
PubChem CID: 91695409
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Methylhexyl 3-methylbutanoate, KQLITBHOONUXEL-UHFFFAOYSA-N, Butanoic acid, 3-methyl-, 4-methylhexyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylhexyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C12H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQLITBHOONUXEL-UHFFFAOYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.616 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.463 |
| Compound Name | 4-Methylhexyl 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 200.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0550963999999996 |
| Inchi | InChI=1S/C12H24O2/c1-5-11(4)7-6-8-14-12(13)9-10(2)3/h10-11H,5-9H2,1-4H3 |
| Smiles | CCC(C)CCCOC(=O)CC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients