Phellandral
PubChem CID: 89488
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| Compound Synonyms | Phellandral, 21391-98-0, p-menth-1-en-7-al, 4-Isopropylcyclohexenecarbaldehyde, 4-propan-2-ylcyclohexene-1-carbaldehyde, (S)-Phellandral, O55U5SW7ZR, 1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-, 4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde, EINECS 244-355-1, 4-PROPAN-2-YLCYCLOHEXENE-1-CARBOXALDEHYDE, 4-(1-METHYLETHYL)-1-CYCLOHEXENE-1-CARBOXALDEHYDE, 4-[1-Methylethyl]-1-cyclohexene-1-carboxaldehyde, UNII-O55U5SW7ZR, SCHEMBL220029, DTXSID50871323, CHEBI:167401, 4-Isopropyl-1-cyclohexene-1-carbaldehyde, NS00050435, EN300-2918380, Q27285352, Z1511742698 |
|---|---|
| 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 | Cadinane sesquiterpenoids, Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | O=CC=CCCCC6))CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Anethum sowa (Indian dill). (S)-Phellandral is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-propan-2-ylcyclohexene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEVLWICMAHGAMS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.968 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.768 |
| Synonyms | 4-(1-Methylethyl)-1-cyclohexene-1-carboxaldehyde, 4-Isopropyl-1-cyclohexene-1-carboxaldehyde, Phellandral, p-menth-1-en-7-al†, phellandral |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=O |
| Compound Name | Phellandral |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -2.3465694 |
| Inchi | InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3 |
| Smiles | CC(C)C1CCC(=CC1)C=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
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