Citral diethyl acetal
PubChem CID: 5365794
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,1-Diethoxy-3,7-dimethylocta-2,6-diene, CITRAL DIETHYL ACETAL, 7492-66-2, Geranial diethyl acetal, citral diethylacetal, 2,6-Octadiene, 1,1-diethoxy-3,7-dimethyl-, FEMA No. 2304, 2P54T5RT3L, CCRIS 4600, 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene, 3,7-Dimethyl-2,6-octadienal diethyl acetal, FEMA No. 2304, E-, EINECS 231-323-7, 2,6-Octadienal, 3,7-dimethyl-, diethyl acetal, 89553-30-0, (2E)-1,1-Diethoxy-3,7-dimethyl-octa-2,6-diene, UNII-2P54T5RT3L, AI3-25078, (2E)-1,1-diethoxy-3,7-dimethylocta-2,6-diene, DTXSID1024837, DTXCID00809954, 1,1-Diethoxy-3,7-dimethyl-octa-2,6-diene, (2E)-, 2,6-Octadiene, 1,1-diethoxy-3,7-dimethyl-, (E)-, R155R4727D, 2,6-Octadiene, 1,1-diethoxy-3,7-dimethyl-, (2E)-, UNII-R155R4727D, CITRATHAL, Citral diethyl acetal, >=93%, DTXSID90860014, CHEBI:179327, Tox21_304016, CITRAL DIETHYL ACETAL [FHFI], AKOS015901959, AKOS025310590, NCGC00357229-01, BS-42281, CAS-7492-66-2, NS00012103, (2E)-1,1-Diethoxy-3,7-dimethyl-2,6-octadiene, (2E)-1,1-Diethoxy-3,7-dimethyl-2,6-octadiene #, Q27255333 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CCOC/C=C/CCC=CC)C)))))C)))OCC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 219.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-1,1-diethoxy-3,7-dimethylocta-2,6-diene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H26O2 |
| Inchi Key | NTXGFKWLJFHGGJ-ACCUITESSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2,6-octadiene, 1,1-diethoxy-3,7-dimethyl |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(/C=C(/C)C)OC |
| Compound Name | Citral diethyl acetal |
| Exact Mass | 226.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.35 |
| 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/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11+ |
| Smiles | CCOC(/C=C(\C)/CCC=C(C)C)OCC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1252695