Ethyl isopentyl succinate
PubChem CID: 119794
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| Compound Synonyms | Ethyl isopentyl succinate, 28024-16-0, Butanedioic acid, ethyl 3-methylbutyl ester, ethyl 3-methylbutyl succinate, 3NR1P6W89Q, 1-O-ethyl 4-O-(3-methylbutyl) butanedioate, EINECS 248-784-5, DTXSID70182302, 3-METHYLBUTYL ETHYL SUCCINATE, SUCCINIC ACID, ETHYL ISOPENTYL ESTER, BUTANEDIOIC ACID, 1-ETHYL 4-(3-METHYLBUTYL) ESTER, UNII-3NR1P6W89Q, ethyl isoamyl succinate, CHEBI:87276, DTXCID40104793, DBA02416, NS00028408, 1-ETHYL 4-(3-METHYLBUTYL) BUTANEDIOATE, Butanedioic acid, ethyl-(3-methyl-1-butyl) ester, EN300-22197795, Q27159481, 248-784-5 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-ethyl 4-O-(3-methylbutyl) butanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C11H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCXHTVAWZRIFAV-UHFFFAOYSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -2.766 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.717 |
| Compound Name | Ethyl isopentyl succinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 216.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1745174 |
| Inchi | InChI=1S/C11H20O4/c1-4-14-10(12)5-6-11(13)15-8-7-9(2)3/h9H,4-8H2,1-3H3 |
| Smiles | CCOC(=O)CCC(=O)OCCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients