1-p-Menthen-9-al
PubChem CID: 520440
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| Compound Synonyms | P-Menth-1-en-9-al, 29548-14-9, 1-p-Menthen-9-al, p-Menth-1-ene-9-al, 2-(4-methylcyclohex-3-en-1-yl)propanal, FEMA No. 3178, alpha,4-Dimethylcyclohex-3-ene-1-acetaldehyde, 25OS1Y59MM, 3-Cyclohexene-1-acetaldehyde, .alpha.,4-dimethyl-, EINECS 249-688-6, UNII-25OS1Y59MM, alpha,4-Dimethyl-3-cyclohexene-1-acetaldehyde, .alpha.,4-Dimethyl-3-cyclohexene-1-acetaldehyde, 3-Cyclohexene-1-acetaldehyde, alpha,4-dimethyl-, DTXSID00865494, 1-P-MENTHEN-9-AL [FHFI], (+/-)-1-P-MENTHEN-9-AL, 3-CYCLOHEXENE-1-ACETALDEHYDE, .ALPHA., 4-DIMETHYL-, para-menth-1-en-9-al, 1-p-Menthene-9-al, 1-p-menth-1-ene-9-al, SCHEMBL998020, CHEBI:87568, DTXCID60813895, 2-(4-Methyl-3-cyclohexen-1-yl)propanal, DB-243028, NS00049045, .alpha.,4-Dimethyl-3-cyclohexen-1-acetaldehyde, Q27159737, 3-CYCLOHEXENE-1-ACETALDEHYDE, ALPHA, 4-DIMETHYL- |
|---|---|
| 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=CCCCCC=CC6))C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | P-menth-1-ene-9-al, also known as alpha,4-dimethyl-3-cyclohexene-1-acetaldehyde, is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. P-menth-1-ene-9-al is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). P-menth-1-ene-9-al is a herbal and spicy tasting compound found in wild celery, which makes P-menth-1-ene-9-al a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| 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-(4-methylcyclohex-3-en-1-yl)propanal |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| 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 | UMEJBWOWZDRULR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.44 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.037 |
| Synonyms | &alpha, ,4-Dimethyl-3-cyclohexen-1-acetaldehyde, &alpha, ,4-Dimethyl-3-cyclohexene-1-acetaldehyde, 1-p-Menthen-9-al, 1-p-Menthene-9-al, 2-(4-Methyl-3-cyclohexen-1-yl)propanal, 4-Isopropyl-alpha-methylcyclohexene-1-propan-1-al, Carvomenthenal, p-Menth-1-en-9-al, p-Menth-1-en-9-al (Isomer 1), p-Menth-1-en-9-al (Isomer 2), alpha,4-Dimethyl-3-cyclohexene-1-acetaldehyde, a,4-Dimethyl-3-cyclohexene-1-acetaldehyde, Α,4-dimethyl-3-cyclohexene-1-acetaldehyde, 2-(4-Methylcyclohex-3-en-1-yl)propanal, 1-p-menthen-9-al, 1-p-menthene-9-al, p -menth-1-en-9-al, p-menth-1-en-9-al |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CC=O |
| Compound Name | 1-p-Menthen-9-al |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.9748694000000002 |
| Inchi | InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3 |
| Smiles | CC1=CCC(CC1)C(C)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 | Monoterpenoids |
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