7-(2-Octylcyclopropyl)heptanoic acid
PubChem CID: 71359694
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| Compound Synonyms | Dihydromalvalic acid, 7-(2-OCTYLCYCLOPROPYL)HEPTANOIC ACID, DTXSID50783538, 3569-45-7, Dihydromalvalate, DTXCID90734281, LMFA01140033 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Carbocyclic fatty acids |
| Deep Smiles | CCCCCCCCCCC3CCCCCCC=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CC1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 250.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(2-octylcyclopropyl)heptanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H34O2 |
| Scaffold Graph Node Bond Level | C1CC1 |
| Inchi Key | FSTZKYGQVCLPSX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | dihydromalvalic acid, dihydromalvalic acid (9,10-methylene hexadecanoic acid) |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 7-(2-Octylcyclopropyl)heptanoic acid |
| Exact Mass | 282.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 282.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H34O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h16-17H,2-15H2,1H3,(H,19,20) |
| Smiles | CCCCCCCCC1CC1CCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Harpephyllum Caffrum (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818