3-Methylbutyl 4-methylpentanoate
PubChem CID: 530283
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| Compound Synonyms | 3-methylbutyl 4-methylpentanoate, 25415-72-9, isopentyl 4-methylpentanoate, Pentanoic acid, 4-methyl, 3-methylbutyl ester, Pentanoic acid, 4-methyl-, 3-methylbutyl ester, SCHEMBL4292777, DTXSID40336234, XGGPQUVMPUGUIC-UHFFFAOYSA-N, Q63395826, N-[4-(4-Phenyl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazol-3-yl]acetamide |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl 4-methylpentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XGGPQUVMPUGUIC-UHFFFAOYSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.173 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.46 |
| Compound Name | 3-Methylbutyl 4-methylpentanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6939289999999994 |
| Inchi | InChI=1S/C11H22O2/c1-9(2)5-6-11(12)13-8-7-10(3)4/h9-10H,5-8H2,1-4H3 |
| Smiles | CC(C)CCC(=O)OCCC(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