Ethyl linalyl ether
PubChem CID: 175211
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| Compound Synonyms | ethyl linalyl ether, 3-ethoxy-3,7-dimethylocta-1,6-diene, 3-Ethoxy-3,7-dimethyl-1,6-octadiene, linalyl ethyl ether, 1,6-Octadiene, 3-ethoxy-3,7-dimethyl-, 72845-33-1, UNII-W8H09IT6ZA, W8H09IT6ZA, LINALOOL ETHYL ETHER, FEMA NO. 4591, DTXSID30868190, (+/-)-ETHYL LINALYL ETHER, ETHYL LINALYL ETHER, (+/)-, 3,7-DIMETHYL-3-ETHOXY-1,6-OCTADIENE, ETHER, 1,5-DIMETHYL-1-VINYL-4-HEXENYL ETHYL, ethyl linalool, AldrichCPR, SCHEMBL164899, DTXCID90816319, CHEBI:188361, AKOS006273308, NS00121722, 3,7-dimethylocta-1,6-dien-3-yl ethyl ether, 3,7-dimethyl octa-1,6-dien-3-yl ethyl ether, Q27292462, 615-854-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CCOCCCC=CC)C)))))C=C))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethoxy-3,7-dimethylocta-1,6-diene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O |
| Inchi Key | GSFBRCUXDDCNKV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | ethyl linalyl ether |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC=C(C)C, COC |
| Compound Name | Ethyl linalyl ether |
| Exact Mass | 182.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.3 |
| 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/C12H22O/c1-6-12(5,13-7-2)10-8-9-11(3)4/h6,9H,1,7-8,10H2,2-5H3 |
| Smiles | CCOC(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 Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933