Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester
PubChem CID: 155224
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| Compound Synonyms | Thymyl isovalerate, 69844-33-3, 5-Methyl-2-(isopropyl)phenyl isovalerate, Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester, thymylisovalerate, EINECS 274-146-0, A5Z5X5C4KL, SCHEMBL19919418, DTXSID70220137, Butanoic acid,3-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester, NS00036962, 5-Methyl-2-(1-methylethyl)phenyl 3-methylbutanoate, Q67880114 |
|---|---|
| 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 |
| Deep Smiles | CCCC=O)OcccC)ccc6CC)C)))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 245.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-2-propan-2-ylphenyl) 3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | NZIACPHCVAFJBR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | thymyl isovalerate |
| Esol Class | Moderately soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| 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 |
| Inchi | InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3 |
| Smiles | CC1=CC(=C(C=C1)C(C)C)OC(=O)CC(C)C |
| 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 Inula Cuspidata (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. 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