Cyclopropaneoctanoic acid, 2-[[2-[(2-ethylcyclopropyl)methyl]cyclopropyl]methyl]-, methyl ester
PubChem CID: 534619
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| Compound Synonyms | SCHEMBL14952240, KDWSWRXUIMELKF-UHFFFAOYSA-N, Cyclopropaneoctanoic acid, 2-[[2-[(2-ethylcyclopropyl)methyl]cyclopropyl]methyl]-, methyl ester, Methyl 8-[2-((2-[(2-ethylcyclopropyl)methyl]cyclopropyl)methyl)cyclopropyl]octanoate # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 8-[2-[[2-[(2-ethylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]octanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Is Pains | False |
| Molecular Formula | C22H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDWSWRXUIMELKF-UHFFFAOYSA-N |
| Fcsp3 | 0.9545454545454546 |
| Rotatable Bond Count | 14.0 |
| Compound Name | Cyclopropaneoctanoic acid, 2-[[2-[(2-ethylcyclopropyl)methyl]cyclopropyl]methyl]-, methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.287 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 334.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 334.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.885272799999999 |
| Inchi | InChI=1S/C22H38O2/c1-3-16-11-18(16)13-20-15-21(20)14-19-12-17(19)9-7-5-4-6-8-10-22(23)24-2/h16-21H,3-15H2,1-2H3 |
| Smiles | CCC1CC1CC2CC2CC3CC3CCCCCCCC(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients