Boronal
PubChem CID: 5369997
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| Compound Synonyms | BORONAL, FM3V4NH1Y6, 2-Butenal, 2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 2-Butenal, 2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-, 14398-40-4, EINECS 221-597-6, beta-C14 Aldehyde, beta-C14-Aldehyde, UNII-FM3V4NH1Y6, 2-METHYL-4-(2,6,6-TRIMETHYLCYCLOHEXENYL)-2-BUTENAL, SCHEMBL110933, SCHEMBL113634, AKOS015955813, Q27278063, (E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-enyl)but-2-enal, 2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-enal, (2E)-2-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butenal #, 1-CYCLOHEXENE-1-CROTONALDEHYDE, .ALPHA.,2,6,6-TETRAMETHYL-, (E)-, 2-Butenal, 2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)-, 2-METHYL-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-BUTENAL, (2E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | O=C/C=C/CC=CC)CCCC6C)C)))))))))/C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | FJCQUJKUMKZEMH-YRNVUSSQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | boronal |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C=O, CC(C)=C(C)C |
| Compound Name | Boronal |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| 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/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10H,5-6,8-9H2,1-4H3/b11-7+ |
| Smiles | CC1=C(C(CCC1)(C)C)C/C=C(\C)/C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831575