alpha-Cyclocitral
PubChem CID: 94143
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| Compound Synonyms | alpha-Cyclocitral, 432-24-6, alpha-cyclociral, 2,6,6-Trimethylcyclohex-2-ene-1-carbaldehyde, 2-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-, a-Cyclocitral, .alpha.-Cyclocitral, 2,6,6-Trimethyl-2-cyclohexen-1-carboxaldehyde, Filipendulal, 1-Formyl-2,6,6-trimethyl-2-cyclohexene, alpha -cyclocitral, 2,6,6-Trimethyl-2-cyclohexene-1-carboxaldehyde, 762EWR23N8, EINECS 207-080-8, AI3-37230, CYCLOCITRAL, .ALPHA.-, 2,6,6-Trimethyl-cyclohex-2-enecarbaldehyde, 2,6,6-Trimethyl-2-cyclohexene-1-carbaldehyde, DTXSID60861932, (+/-)-.ALPHA.-CYCLOCITRAL, FEMA NO. 3639, .ALPHA.-, .ALPHA.-CYCLOCITRAL, (+/-)-, 2,6,6-trimethylcyclohex-2-enecarbaldehyde, 2,6,6-Trimethylcyclohex-2-en-1-carboxaldehyde, UNII-762EWR23N8, CYCLOCITRAL, ALPHA-, alpha-cyclociral, AldrichCPR, 59462-59-8, SCHEMBL1782746, DTXCID00810782, CHEBI:171968, (+/-)-ALPHA-CYCLOCITRAL, FEMA NO. 3639, ALPHA-, ALPHA-CYCLOCITRAL, (+/-)-, AKOS006327717, FC20686, DB-302490, CS-0435919, NS00013265, F77896, 2,6,6-trimethyl-cyclohex-2-ene-1-carbaldehyde, 2,6,6-Trimethyl-2-cyclohexene-1-carbaldehyde #, Q27266437, 207-080-8 |
|---|---|
| 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 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | O=CCC=CCCC6C)C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organic oxides |
| Description | A 50:50 mixture with 2,6,6-Trimethyl-1-cyclohexene-1-carboxaldehyde <ht>NFQ78-Y</ht> is used as a flavouring ingredient (*FEMA 3639*) |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde |
| Class | Organic oxides |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | ZVZRJSHOOULAGB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | &alpha, -cyclocitral, 1-Formyl-2,6,6-trimethyl-2-cyclohexene, 2-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-, 2,6,6-Trimethyl-2-cyclohexen-1-carboxaldehyde, 2,6,6-Trimethyl-2-cyclohexene-1-carbaldehyde, 2,6,6-Trimethyl-2-cyclohexene-1-carboxaldehyde, 2,6,6-Trimethylcyclohex-2-en-1-carboxaldehyde, 2,6,6-Trimethylcyclohex-2-ene-1-carbaldehyde, a-Cyclocitral, alpha -Cyclocitral, Alpha-cyclocitral, Filipendulal, Α-cyclocitral, alpha-cyclocitral, â-cyclocitral, α-cyclocitral |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CC=O |
| Compound Name | alpha-Cyclocitral |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3 |
| Smiles | CC1=CCCC(C1C=O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Organic oxides |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205 - 2. Outgoing r'ship
FOUND_INto/from Carya Illinoinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1409655 - 3. Outgoing r'ship
FOUND_INto/from Pimenta Racemosa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245 - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492