Geranyl valerate
PubChem CID: 5365850
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| Compound Synonyms | Geranyl valerate, 10402-47-8, geranyl pentanoate, [(2E)-3,7-dimethylocta-2,6-dienyl] pentanoate, Pentanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester, Pentanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-, 317HUA93QY, GERANIOL VALERATE, EINECS 233-869-1, (E)-GERANYL VALERATE, AI3-24389, GERANYL VALERATE [FHFI], FEMA NO. 4123, Pentanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, DTXSID30883126, Valeric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-, (E)-3,7-Dimethyl-2,6-octadienyl pentanoate, (2E)-3,7-Dimethyl-2,6-octadienyl pentanoate, WE(8:2(2E,6E)(3Me,7Me)/5:0), (E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL PENTANOATE, ((2E)-3,7-dimethylocta-2,6-dienyl) pentanoate, UNII-317HUA93QY, SCHEMBL309723, SCHEMBL309724, DTXCID70909576, LMFA07010617, DB-254886, NS00052162, Y13482, Q27256022, (E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YLPENTANOATE, (2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL PENTANOATE, 233-869-1 |
|---|---|
| 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 | CCCCC=O)OC/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E)-3,7-dimethylocta-2,6-dienyl] pentanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O2 |
| Inchi Key | CVSWGLSBJFKWMW-SDNWHVSQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | geranyl valerate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Geranyl valerate |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| 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/C15H26O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,11H,5-7,9-10,12H2,1-4H3/b14-11+ |
| Smiles | CCCCC(=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 Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1085813 - 2. 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 - 3. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 4. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701219 - 5. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700813 - 6. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700079