Linalyl valerate
PubChem CID: 112045
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| Compound Synonyms | Linalyl valerate, 10471-96-2, 1,5-Dimethyl-1-vinylhex-4-enyl valerate, Linalyl pentanoate, UNII-HA76KNF2JB, HA76KNF2JB, 3,7-dimethylocta-1,6-dien-3-yl pentanoate, Linalyl N-valerate, Pentanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester, Pentanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester, EINECS 233-961-1, LINALOOL VALERIANATE, DTXSID10864276, LINALYL VALERATE, (+/-)-, Valeric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester, 1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, VALERATE, linalylvalerianat, SCHEMBL309378, DTXCID10812813, NS00052364, 1,5-Dimethyl-1-vinyl-4-hexenyl pentanoate #, Q27279821 |
|---|---|
| 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 | Acyclic monoterpenoids |
| Deep Smiles | CCCCC=O)OCCCC=CC)C)))))C=C))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring compound [Flavornet] |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethylocta-1,6-dien-3-yl pentanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O2 |
| Inchi Key | BYTYEUINJPKZIB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | linalyl valerate |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC=C(C)C, COC(C)=O |
| Compound Name | Linalyl 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-6-8-11-14(16)17-15(5,7-2)12-9-10-13(3)4/h7,10H,2,6,8-9,11-12H2,1,3-5H3 |
| Smiles | CCCCC(=O)OC(C)(CCC=C(C)C)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643593 - 2. Outgoing r'ship
FOUND_INto/from Lavandula Intermedia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700043