Allyl Heptanoate
PubChem CID: 8878
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| Compound Synonyms | Allyl heptanoate, 142-19-8, Allyl heptylate, Allyl enanthate, 2-Propenyl heptanoate, Allyl heptoate, Heptanoic acid, 2-propenyl ester, Prop-2-en-1-yl heptanoate, prop-2-enyl heptanoate, HEPTANOIC ACID, ALLYL ESTER, Allylester kyseliny enanthove, FEMA No. 2031, Heptanoic acid, 2-propen-1-yl ester, Allyl n-heptanoate, Allyl heptanoate (natural), NSC 20969, allyl oenanthate, UNII-AU4CYG9V68, EINECS 205-527-1, AU4CYG9V68, Allylester kyseliny enanthove [Czech], DTXSID3044754, AI3-36009, ALLYL HEPATONATE, NSC-20969, ALLYL HEPTANOATE [FCC], ALLYL HEPTANOATE [FHFI], DTXCID1024754, EC 205-527-1, Heptanoic Acid Allyl Ester, MFCD00038341, SCHEMBL20820, WLN: 6VO2U1, CHEMBL2268885, CHEBI:180216, NSC20969, Tox21_301779, LMFA07010746, AKOS015907954, Allyl heptanoate, natural, 98%, FG, Allyl heptanoate, >=97%, FCC, FG, CS-W017692, HY-W016976, NCGC00256018-01, BS-42270, CAS-142-19-8, DB-063424, A2119, NS00005496, A50640, Q10286055, 205-527-1 |
|---|---|
| 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 | CCCCCCC=O)OCC=C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used in fruit flavours |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl heptanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Inchi Key | SJWKGDGUQTWDRV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2-Propenyl heptanoate, Allyl enanthate, Allyl heptanoate, Allyl heptoate, Allyl heptylate, Allyl n-heptanoate, Allylester kyseliny enanthove, FEMA 2031, Heptanoic acid, 2-propen-1-yl ester, Heptanoic acid, 2-propenyl ester, Heptanoic acid, allyl ester, 2-Propenyl heptanoic acid, Allyl N-heptanoate, allyl heptanoate |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | Allyl Heptanoate |
| Kingdom | Organic compounds |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| 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 |
| Inchi | InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3 |
| Smiles | CCCCCCC(=O)OCC=C |
| 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 Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764