p-Mentha-1,4-dien-7-al
PubChem CID: 6429112
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| Compound Synonyms | p-Mentha-1,4-dien-7-al, .gamma.-Terpinen-7-al, 22580-90-1, 1,4-p-Menthadien-7-al, DTXSID90423901, 1,4-Cyclohexadiene-1-carboxaldehyde, 4-(1-methylethyl)-, 4-Isopropylcyclohexa-1,4-dienecarbaldehyde, 4-Isopropylcyclohexa-1,4-diene-1-carboxaldehyde, 1,4-Cyclohexadiene-1-carboxaldehyde, 4-isopropyl-, gamma-Terpinen-7-al, SCHEMBL229974, DTXCID60374739 |
|---|---|
| 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 | Monocyclic monoterpenoids |
| Deep Smiles | O=CC=CCC=CC6))CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organic oxides |
| Description | P-mentha-1,4-dien-7-al is a member of the class of compounds known as organic oxides. Organic oxides are organic compounds containing an oxide group. P-mentha-1,4-dien-7-al is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). P-mentha-1,4-dien-7-al can be found in cumin, which makes P-mentha-1,4-dien-7-al a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-propan-2-ylcyclohexa-1,4-diene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | C1=CCC=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIBUJHLMVJZODW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1,4-p-menthadien-7-al, p-mentha-1,4-dien-7-al |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CC=C(C)C=O |
| Compound Name | p-Mentha-1,4-dien-7-al |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9182701999999998 |
| Inchi | InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,6-8H,4-5H2,1-2H3 |
| Smiles | CC(C)C1=CCC(=CC1)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bunium Persicum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643666 - 4. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643666 - 5. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643666