Methyl 3-[2-[(2-decylcyclopropyl)methyl]cyclopropyl]propanoate
PubChem CID: 590781
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| Compound Synonyms | Cyclopropanepropionic acid, 2-[(2-decylcyclopropyl)methyl]-, methyl ester, 10152-67-7, methyl 3-[2-[(2-decylcyclopropyl)methyl]cyclopropyl]propanoate, UUEGGKLQKBHHGR-UHFFFAOYSA-N, Methyl 3-(2-[(2-decylcyclopropyl)methyl]cyclopropyl)propanoate # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1CC1CC1 |
| Np Classifier Class | Carbocyclic fatty acids |
| Deep Smiles | CCCCCCCCCCCCC3CCCC3CCC=O)OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CC1CC1CC1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-[2-[(2-decylcyclopropyl)methyl]cyclopropyl]propanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H38O2 |
| Scaffold Graph Node Bond Level | C1CC1CC1CC1 |
| Inchi Key | UUEGGKLQKBHHGR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | cyclopropanepropionic acid,2-[(2-decylcyclopropyl) methyl ester |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl 3-[2-[(2-decylcyclopropyl)methyl]cyclopropyl]propanoate |
| Exact Mass | 322.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 322.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-17-14-19(17)16-20-15-18(20)12-13-21(22)23-2/h17-20H,3-16H2,1-2H3 |
| Smiles | CCCCCCCCCCC1CC1CC2CC2CCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Modesta (Plant) Rel Props:Reference:https://doi.org/10.5897/jmpr12.016