Methyl 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanoate
PubChem CID: 534623
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| Compound Synonyms | DCPLA-ME, 56687-67-3, 2-[(2-Pentylcyclopropyl)methyl]cyclopropaneoctanoic acid methyl ester, methyl 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanoate, Methyl 8-(2-((2-pentylcyclopropyl)methyl)cyclopropyl)octanoate, Cyclopropaneoctanoic acid, 2-[(2-pentylcyclopropyl)methyl]-, methyl ester, Methyl 8-(2-[(2-pentylcyclopropyl)methyl]cyclopropyl)octanoate #, SCHEMBL4813968, GCA68767, AKOS040732940, HY-108599A, MS-24787, DB-302606, CS-0103040, G16967, 2-[(2-Pentylcyclopropyl)methyl ]cyclopropaneoctanoic acid methyl ester, 8-(2-((2-pentylcyclopropan-1-yl)methyl)cyclopropyl)octanoic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Is Pains | False |
| Molecular Formula | C21H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSVAMWHCPDAWFM-UHFFFAOYSA-N |
| Fcsp3 | 0.9523809523809524 |
| Rotatable Bond Count | 15.0 |
| Compound Name | Methyl 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.287 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 322.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0409046 |
| Inchi | InChI=1S/C21H38O2/c1-3-4-8-11-17-14-19(17)16-20-15-18(20)12-9-6-5-7-10-13-21(22)23-2/h17-20H,3-16H2,1-2H3 |
| Smiles | CCCCCC1CC1CC2CC2CCCCCCCC(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients