Terpinyl isovalerate
PubChem CID: 585911
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| Compound Synonyms | Alpha-terpinyl isovalerate, 1142-85-4, Terpinyl isopentanoate, 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 3-methylbutanoate, Terpinyl iso-valerate, Terpinyl isovalerianate, Isovaleric acid, p-menth-1-en-8-yl ester, FEMA No. 3054, P-Menth-1-en-8-yl isovalerate, P-Menth-1-en-8-yl isopentanoate, .alpha.-Terpinyl isovalerate, P-Menth-1-en-8-yl 3-methylbutyrate, Terpenyl isovalerate, P-Menth-1-en-8-yl 3-methylbutanoate, .alpha.-Terpinyl isopentanoate, P-Menth-1-en-8-yl beta-methylbutyrate, FEMA 3054, 41N48S2I2I, Butanoic acid, 3-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester, TERPINYL ISOVALERATE [FHFI], n-Terpinenyl ester of isopentanoic acid, 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 3-methylbutanoate, 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl 3-methylbutanoate, UNII-41N48S2I2I, alpha -terpenyl isovalerate, alpha -terpinyl isopentanoate, SCHEMBL3503692, DTXSID60921303, ALPHA-TERPINYL ISOPENTANOATE, Q27258454, 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 3-methylbutanoate #, 601-304-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCCC=O)OCCCCC=CC6))C)))))C)C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 3-methylbutanoate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | XRADSECIALQFFY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | &alpha, -Terpenyl isovalerate, &alpha, -Terpinyl isopentanoate, alpha -Terpenyl isovalerate, alpha -Terpinyl isopentanoate, alpha-Terpinyl isovalerate, FEMA 3054, Isovaleric acid, p-menth-1-en-8-yl ester, N-Terpinenyl ester OF isopentanoic acid, p-Menth-1-en-8-yl 3-methylbutanoate, p-Menth-1-en-8-yl 3-methylbutyrate, p-Menth-1-en-8-yl beta-methylbutyrate, p-Menth-1-en-8-yl isopentanoate, p-Menth-1-en-8-yl isovalerate, Terpenyl isovalerate, Terpinyl iso-valerate, Terpinyl isopentanoate, Terpinyl isovalerate, Terpinyl isovalerianate, Terpenyl isovaleric acid, Isovaleric acid, P-menth-1-en-8-yl ester, P-Menth-1-en-8-yl 3-methylbutanoate, P-Menth-1-en-8-yl 3-methylbutyrate, P-Menth-1-en-8-yl beta-methylbutyrate, P-Menth-1-en-8-yl isopentanoate, P-Menth-1-en-8-yl isovalerate, 2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 3-methylbutanoic acid, a-Terpinyl isovalerate, a-Terpinyl isovaleric acid, alpha-Terpinyl isovaleric acid, Α-terpinyl isovalerate, Α-terpinyl isovaleric acid, α-terpenyl isovalerate |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Terpinyl isovalerate |
| Kingdom | Organic compounds |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| 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 |
| Inchi | InChI=1S/C15H26O2/c1-11(2)10-14(16)17-15(4,5)13-8-6-12(3)7-9-13/h6,11,13H,7-10H2,1-5H3 |
| Smiles | CC1=CCC(CC1)C(C)(C)OC(=O)CC(C)C |
| 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 Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<123::aid-ffj613>3.0.co;2-4