alpha,4-Dimethyl-1-cyclohexene-1-acetaldehyde
PubChem CID: 88425666
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| Compound Synonyms | p-Menth-3-en-9-al, 71855-42-0, SCHEMBL9188325, CHEBI:171926, SPXGCTAVKRKSKR-UHFFFAOYSA-N, DTXSID401269512, 2-(4-methylcyclohexen-1-yl)propanal, alpha,4-Dimethyl-1-cyclohexene-1-acetaldehyde, Cyclohexene-1-acetaldehyde, .alpha.-4-dimethyl, I+/-,4-Dimethyl-1-cyclohexene-1-acetaldehyde, a,4-Dimethyl-1-cyclohexene-1-acetaldehyde, 9CI |
|---|---|
| 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 | Menthane monoterpenoids |
| Deep Smiles | O=CCC=CCCCC6))C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Spanish oregano (Coridothymus capitatus), Origanum subspecies and blackberries. p-Menth-3-en-9-al is found in herbs and spices and fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methylcyclohexen-1-yl)propanal |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | SPXGCTAVKRKSKR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | a,4-Dimethyl-1-cyclohexene-1-acetaldehyde, 9CI, a,4-Dimethyl-1-cyclohexene-1-acetaldehyde, 9ci, p-menth-3-en-9-al |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CC=O |
| Compound Name | alpha,4-Dimethyl-1-cyclohexene-1-acetaldehyde |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h5,7-9H,3-4,6H2,1-2H3 |
| Smiles | CC1CCC(=CC1)C(C)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Parasenecio Quinquelobus (Plant) Rel Props:Reference:ISBN:9770972795006