Linalyl hexanoate
PubChem CID: 564550
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| Compound Synonyms | Linalyl hexanoate, Linalyl caproate, 7779-23-9, Linalyl capronate, Linalyl hexoate, Linalyl n-hexanoate, 3,7-dimethylocta-1,6-dien-3-yl hexanoate, Hexanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester, FEMA No. 2643, 1,5-Dimethyl-1-vinyl-4-hexenyl hexanoate, 1,5-Dimethyl-1-vinylhex-4-enyl hexanoate, 3,7-Dimethyl-1,6-octadien-3-yl hexanoate, EINECS 231-922-3, UNII-70M593F8B8, FEMA 2643, Hexanoic acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester, 1-Ethenyl-1,5-dimethyl-4-hexenyl hexanoate, Hexanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester, DTXSID3052519, LINALYL HEXANOATE [FHFI], 70M593F8B8, Hexanoic acid,1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester, 1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, HEXANOATE, Linalyl hexylate, Linalyl hexanoic acid, SCHEMBL874024, DTXCID1031092, CHEBI:196060, AKOS015951104, NS00012343, 3,7-Dimethylocta-1,6-dien-3-yl hexanoic acid, Q27265875 |
|---|---|
| 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 | CCCCCC=O)OCCCC=CC)C)))))C=C))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Description | Linalyl hexanoate is a food flavorant Linalyl hexanoate belongs to the family of Monoterpenes. These are compounds contaning a chain of two isoprene units. |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 287.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethylocta-1,6-dien-3-yl hexanoate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H28O2 |
| Inchi Key | ALKCLFLTXBBMMP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| State | Liquid |
| Synonyms | 1-Ethenyl-1,5-dimethyl-4-hexenyl hexanoate, 1,5-Dimethyl-1-vinyl-4-hexenyl hexanoate, 1,5-Dimethyl-1-vinylhex-4-enyl hexanoate, 3,7-Dimethyl-1,6-octadien-3-yl hexanoate, FEMA 2643, Hexanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester, Hexanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester, Hexanoic acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester, Linalyl caproate, Linalyl capronate, Linalyl hexanoate, Linalyl hexoate, Linalyl n-hexanoate, Linalyl hexanoic acid, Linalyl N-hexanoate, 3,7-Dimethylocta-1,6-dien-3-yl hexanoic acid, linalyl hexanoate |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC=C(C)C, COC(C)=O |
| Compound Name | Linalyl hexanoate |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3 |
| Smiles | CCCCCC(=O)OC(C)(CCC=C(C)C)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163