Geranyl hexanoate
PubChem CID: 5365992
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| Compound Synonyms | Geranyl caproate, Geranyl hexanoate, 10032-02-7, [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate, Neryl caproate, FEMA No. 2515, Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, Geranyl hexanoate (natural), Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-, EINECS 233-102-0, 7YL4OO10LS, Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester, 2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, HEXANOATE, (E)-, (E)-3,7-Dimethylocta-2,6-dien-1-yl n-hexanoate, AI3-36014, GERANIOL CAPROATE, GERANIOL HEXANOATE, EINECS 269-718-1, 3,7-Dimethyl-2,6-octadienyl hexanoate, (E)-, Hexanoic acid, 3,7-dimethylocta-2,6-dien-1-yl ester, (E)-, 3,7-Dimethyl-2,6-octadien-1-yl hexanoate, trans-, (E)-3,7-Dimethyl-2,6-octadienyl hexanoate, GERANYL HEXANOATE [FHFI], DTXSID20881398, Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl ester, WE(8:2(2E,6E)(3Me,7Me)/6:0), Geranyl n-hexanoate, Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester, ((2E)-3,7-dimethylocta-2,6-dienyl) hexanoate, UNII-7YL4OO10LS, 68310-59-8, (2E)-3,7-Dimethyl-2,6-octadienyl hexanoate, SCHEMBL874133, SCHEMBL874134, DTXCID00909549, CHEBI:196061, LMFA07010618, NS00012499, (E)-3,7-Dimethylocta-2,6-dien-1-yl hexanoate, Q27269023, 233-102-0 |
|---|---|
| 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 | CCCCCC=O)OC/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H28O2 |
| Inchi Key | ARVSCQUZFFSNKF-NTCAYCPXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | geranyl caproate, geranyl hexanoate, geranylhexanoate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Geranyl hexanoate |
| Exact Mass | 252.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 252.39 |
| 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/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+ |
| Smiles | CCCCCC(=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 Combretum Albidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1409659 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1053 - 3. Outgoing r'ship
FOUND_INto/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643638 - 4. Outgoing r'ship
FOUND_INto/from Cymbopogon Khasianus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698585 - 5. Outgoing r'ship
FOUND_INto/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1512533 - 6. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643516 - 7. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1331 - 8. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 9. Outgoing r'ship
FOUND_INto/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 10. Outgoing r'ship
FOUND_INto/from Thymus Kotschyanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854498 - 11. Outgoing r'ship
FOUND_INto/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036