beta-HOMOCYCLOCITRAL
PubChem CID: 61124
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| Compound Synonyms | 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde, 472-66-2, beta-Homocyclocitral, 2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde, 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde, FEMA No. 3474, 1-CYCLOHEXENE-1-ACETALDEHYDE, 2,6,6-TRIMETHYL-, beta-Cyclohomocitral, beta-Apo-8-carotenal, Cyclohomocitral, beta-, Apo-8-carotenal, beta-, CQ51RNO61H, DTXSID0047088, Homocyclocitral, beta-, EINECS 207-454-0, ghl.PD_Mitscher_leg0.59, .BETA.-HOMOCYCLOCITRAL, DTXCID8027088, .BETA.-APO-8-CAROTENAL, HOMOCYCLOCITRAL, .BETA.-, 2-(2,6,6-trimethylcyclohex-1-en-1-yl)acetaldehyde, 2-(2,6,6-trimethylcyclohex-1-enyl)acetaldehyde, 2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-ACETALDEHYDE [FHFI], ?-Homocyclocitral, UNII-CQ51RNO61H, ss-Homocyclocitral, MFCD00012057, SCHEMBL881427, CHEMBL3184950, CHEBI:171820, AAA47266, Tox21_302284, AKOS015912952, NCGC00256023-01, AS-66249, CAS-472-66-2, DB-003239, NS00013263, (2,6,6-trimethyl-1-cyclohexenyl)acetaldehyde, 2,6,6-Trimethyl-1-cyclohexane-1-acetaldehyde, A12549, (2,6,6-Trimethyl-1-cyclohexen-1-yl)acetaldehyde, (2,6,6-Trimethyl-1-cyclohexen-1-yl)acetaldehyde #, Q27275648, 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde, >=75%, 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde, technical grade, 80%, 207-454-0 |
|---|---|
| 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=CCC=CC)CCCC6C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 211.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHTFHZGAMYUZEP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.908 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.907 |
| Synonyms | (2,6,6-Trimethyl-1-cyclohexen-1-yl)acetaldehyde, 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-, 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde, Apo-8-carotenal, beta-, beta-Apo-8-carotenal, beta-Cyclohomocitral, Beta-homocyclocitral, Cyclohomocitral, beta-, ghl.PD_Mitscher_leg0.59, Homocyclocitral, beta-, beta-apo-8-Carotenal, beta-Homocyclocitral, Ghl.PD_Mitscher_leg0.59, 2,6,6-trimethyl-1-cyclo-hexene-1-acetaldehyde, beta-homocyclocitral |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=O |
| Compound Name | beta-HOMOCYCLOCITRAL |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 166.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1248367999999997 |
| Inchi | InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3 |
| Smiles | CC1=C(C(CCC1)(C)C)CC=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha-hydrogen aldehydes |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.961039 - 2. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all