Grandlure IV
PubChem CID: 6433992
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| Compound Synonyms | Grandlure IV, 26532-25-2, (E)-(3,3-Dimethylcyclohexylidene)acetaldehyde, Caswell No. 087AA, UNII-4LFI094SI9, 4LFI094SI9, EPA Pesticide Chemical Code 112403, (2E)-2-(3,3-dimethylcyclohexylidene)acetaldehyde, trans-3,3-Dimethylcyclohexylideneethanal, DTXSID6032512, (E)-3,3-Dimethyl-delta1,alpha-cyclohexaneacetaldehyde, Acetaldehyde, (3,3-dimethylcyclohexylidene)-, (2E)-, trans-3,3-Dimethyl-delta1,alpha-cyclohexaneacetaldehyde, GrandlureIII, (E)-2-(3,3-Dimethylcyclohexylidene)acetaldehyde, DIMETHYLCYCLOHEXYLIDENE)ACETALDEHYDE, (E)-(3,3-, (E)-3,3-Dimethyl-.delta.1,.alpha.-cyclohexaneacetaldehyde, delta1,alpha-Cyclohexaneacetaldehyde, 3,3-dimethyl-, (E)-, trans-3,3-Dimethyl-.delta.1,.alpha.-cyclohexaneacetaldehyde, Acetaldehyde, 2-(3,3-dimethylcyclohexylidene)-, (2E)-, Acetaldehyde, (3,3-dimethylcyclohexylidene)-, (E)-, .delta.1,.alpha.-Cyclohexaneacetaldehyde, 3,3-dimethyl-, (E)-, (E)-(3,3-Dimethylcyclohexylidene)ethanal, 3,3-DIMETHYLCYCLOHEXYLIDENEACETALDEHYDE, Acetaldehyde, 3,3-dimethylcyclohexylidene-, E-, (E)-3,3-Dimethylcyclohexane-.delta.1,.alpha.-acetaldehyde, trans-3,3-Dimethyl-.delta.1,.alpha.-cyclohexanacetaldehyde, SCHEMBL1300988, SCHEMBL1301500, DTXCID4012512, TYHKWUGMKWVPDI-WEVVVXLNSA-N, 26532-24-1, AKOS006229322, (E)-3,3-Dimethylcyclohexane-delta1,alpha-acetaldehyde, Q27260011, trans-3,3-Dimethyl-delta1,alpha-Cyclohexanacetaldehyde |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | O=C/C=CCCCCC6)C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-(3,3-dimethylcyclohexylidene)acetaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Inchi Key | TYHKWUGMKWVPDI-WEVVVXLNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | trans-(3.3-dimethyl)cyclohexylideneacetaldehyde |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C=O |
| Compound Name | Grandlure IV |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-10(2)6-3-4-9(8-10)5-7-11/h5,7H,3-4,6,8H2,1-2H3/b9-5+ |
| Smiles | CC1(CCC/C(=C\C=O)/C1)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698374