Methyl 5-(2-undecylcyclopropyl)pentanoate
PubChem CID: 534438
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| Compound Synonyms | Methyl 5-(2-undecylcyclopropyl)pentanoate, 2-Undecylcyclopropanevaleric acid methyl ester, 10406-55-0, Cyclopropanevaleric acid, 2-undecyl-, methyl ester, Cyclopropanepentanoic acid, 2-undecyl-, methyl ester, methyl 6,7-methyleneoctadecanoate, RBKVUWMZDIQOTG-UHFFFAOYSA-N, methyl 5-(2-undecylcyclopropyl) pentanoate, Methyl 5-(2-undecylcyclopropyl)pentanoate # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-(2-undecylcyclopropyl)pentanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Is Pains | False |
| Molecular Formula | C20H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBKVUWMZDIQOTG-UHFFFAOYSA-N |
| Fcsp3 | 0.95 |
| Rotatable Bond Count | 16.0 |
| Compound Name | Methyl 5-(2-undecylcyclopropyl)pentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.287 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 310.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 310.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9508364 |
| Inchi | InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-14-18-17-19(18)15-12-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3 |
| Smiles | CCCCCCCCCCCC1CC1CCCCC(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients