Isocitral
PubChem CID: 6428928
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| Compound Synonyms | Isocitral, Isogeranial, (3E)-3,7-dimethylocta-3,6-dienal, 1754-00-3, 3,6-Octadienal, 3,7-dimethyl-, (3e)-3,7-dimethyl-3,6-octadienal, isocitral (z-), (E)-3,7-Dimethylocta-3,6-dienal, 3,6-Octadienal, 3,7-dimethyl-, (E)-, b-Isogeranial, SCHEMBL228318, CHEBI:171914, DTXSID201017498, (E)-3,7-dimethyl-3,6-octadienal, (Z)-3,7-dimethyl-3,6-octadienal, 72203-98-6, NS00012316, Q67879955 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | O=CC/C=C/CC=CC)C)))))/C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring compound [Flavornet] |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3,7-dimethylocta-3,6-dienal |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJLMARCQPSGYNE-UXBLZVDNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Synonyms | (e)-iso-citral, 3,7-Dimethyl-3,6-octadienal, b-Isogeranial, isogeranial |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, CC=O |
| Compound Name | Isocitral |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3405693999999997 |
| Inchi | InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,8H,4,7H2,1-3H3/b10-6+ |
| Smiles | CC(=CC/C=C(\C)/CC=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
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