Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
PubChem CID: 6450452
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| Compound Synonyms | Geranyl heptanoate, 73019-15-5, geranyl-n-heptanoate, [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate, Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester, (E)-3,7-Dimethyl-2,6-octadienyl heptanoate, DTXSID00888360, WE(8:2(2E,6E)(3Me,7Me)/7:0), SCHEMBL7707399, SCHEMBL7707401, Heptanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-, DTXCID901027640, LMFA07010619, FA(17:2), Q67879900, 615-889-6 |
|---|---|
| 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)OC/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H30O2 |
| Inchi Key | NSMHPPLPBQPIQJ-DTQAZKPQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | geranyl heptanoate, geranyl-n-heptanoate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester |
| Exact Mass | 266.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 266.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H30O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,13H,5-9,11-12,14H2,1-4H3/b16-13+ |
| Smiles | CCCCCCC(=O)OC/C=C(\C)/CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199805/06)13:3<167::aid-ffj719>3.0.co;2-b - 2. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1331 - 3. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643417 - 4. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682