Vertonal
PubChem CID: 101150
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| Compound Synonyms | 1423-46-7, Vertonal, 3-Cyclohexene-1-carboxaldehyde, 2,4,6-trimethyl-, 2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde, 2,4,6-Trimethyl-3-cyclohexene-1-carboxaldehyde, 2,4,6-Trimethylcyclohex-3-enecarbaldehyde, 2,4,6-Trimethyl-3-cyclohexene-1-carbaldehyde, 2,4,6-Trimethyl-4-cyclohexene-1-carboxaldehyde, 3RP77Q40LC, EINECS 215-833-7, NSC 406736, NSC-406736, AI3-07328, DTXSID5052678, 3-Cyclohexene-1-carboxaldehyde, 2,4,6-trimethyl, 2,4,6-TRIMETHYL-3-CYCLOHEXENYLCARBALDEHYDE, 2,4,6-TRIMETHYL-3-CYCLOHEXENYLCARBOXALDEHYDE, (1S,2S,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde, UNII-3RP77Q40LC, NSC406736, 2,4,6-neocyclocitral, DSSTox_CID_24541, DSSTox_RID_80302, DSSTox_GSID_44541, SCHEMBL456066, CHEMBL3186544, DTXCID6024541, Tox21_301863, STL577287, AKOS006241604, SB85410, NCGC00255787-01, 2,4,6-Trimethyl-D3-tetrahydrobenzaldehyde, CAS-1335-66-6, NS00012695, NS00126941, 2,6-Trimethyl-3-cyclohexene-1-carboxaldehyde, 2,6-Trimethyl-4-cyclohexene-1-carboxaldehyde, 3-Cyclohexene-1-carboxaldehyde,4,6-trimethyl, 2,4,6-trimethyl-4-cyclohexen-1-carboxaldehyde, 3-Cyclohexene-1-carboxaldehyde,4,6-trimethyl-, 2,4,6-Trimethyl-3-cyclohexene-1-carbaldehyde #, Q27257954, 215-833-7 |
|---|---|
| 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 | C1CCCCC1 |
| Deep Smiles | O=CCCC)CC=CC6C)))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organic oxides |
| Description | Listed in the EAFUS Food Additive Database (Jan 2001) |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde |
| Class | Organic oxides |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Superclass | Hydrocarbon derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | YJSUCBQWLKRPDL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,4,6-Trimethyl-3-cyclohexen-1-carboxaldehyde, 2,4,6-Trimethyl-D3-tetrahydrobenzaldehyde, Isocyclocitral, isocyclocitral |
| Substituent Name | Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aliphatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CC=O |
| Compound Name | Vertonal |
| Kingdom | Organic compounds |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,6,8-10H,5H2,1-3H3 |
| Smiles | CC1CC(=CC(C1C=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Organic oxides |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3525 - 2. Outgoing r'ship
FOUND_INto/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699255