Heptyl octanoate
PubChem CID: 61342
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| Compound Synonyms | HEPTYL OCTANOATE, Heptyl caprylate, 4265-97-8, Octanoic acid, heptyl ester, Heptyl octylate, n-Heptyl n-octanoate, FEMA No. 2553, UNII-RV47OTT39J, RV47OTT39J, EINECS 224-252-8, NSC-23958, AI3-31018, FEMA 2553, DTXSID80195382, N-HEPTYL OCTANOATE [FHFI], NSC 23958, Heptyl-caprylate, Heptyl octanoic acid, N-HEPTYL OCTANOATE, SCHEMBL332428, DTXCID90117873, OCTANOIC ACID HEPTYL ESTER, CHEBI:172098, NSC23958, LMFA07010903, NS00022182, Q27288302, 224-252-8 |
|---|---|
| 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 | CCCCCCCOC=O)CCCCCCC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptyl octanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZXWLJYLYILFGM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.199 |
| Rotatable Bond Count | 13.0 |
| State | Liquid |
| Logd | 4.331 |
| Synonyms | FEMA 2553, Heptyl caprylate, Heptyl octanoate, Heptyl octylate, N-heptyl n-octanoate, Octanoic acid, heptyl ester, Heptyl octanoic acid, N-Heptyl N-octanoate, heptyl octanoate, n-heptyl n-octanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Heptyl octanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 242.4 |
| 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 | -4.245998599999998 |
| Inchi | InChI=1S/C15H30O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h3-14H2,1-2H3 |
| Smiles | CCCCCCCC(=O)OCCCCCCC |
| Nring | 0.0 |
| 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 Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1617