Propyl caprate
PubChem CID: 121739
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| Compound Synonyms | Propyl decanoate, n-Propyl decanoate, propyl caprate, 30673-60-0, Decanoic acid, propyl ester, Propyl caprate (natural), S0HE9GRS1W, Propyl caprate (decanoate), EINECS 250-283-1, decanoic acid propyl ester, MFCD00056329, Decanoic acid n-propyl ester, AI3-33576, CHEBI:86973, DTXSID00184713, n-Propyl caprate, UNII-S0HE9GRS1W, Propyl decanoate, ~99%, SCHEMBL333896, DTXCID40107204, AKOS009462955, DB-047833, CS-0450773, NS00022030, E79387, Q27159304, 250-283-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCC=O)OCCC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl decanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVFMRFMJVFDSAA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9230769230769232 |
| Rotatable Bond Count | 11.0 |
| Synonyms | Decanoic acid propyl ester, N-Propyl decanoate, Propyl caprate, Decanoate propyl ester, N-Propyl decanoic acid, Propyl capric acid, Propyl decanoic acid, propyl decanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Propyl caprate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.6118638 |
| Inchi | InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h3-12H2,1-2H3 |
| Smiles | CCCCCCCCCC(=O)OCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all