(2-{4-Methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylbutanoate
PubChem CID: 354159
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| Compound Synonyms | 22518-07-6, (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylbutanoate, [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbutanoate, 8,9-epoxy-3-isobutyryloxy-10-(2-methylbutanoyl)thymol, NSC604987, 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene, 8,?9-?Epoxy-?3-?isobutyryloxy-?10-?(2-?methylbutanoyl)?thymol, Thymol derivative, MLS000876981, MEGxp0_001145, CHEMBL1549418, ACon1_001251, CHEBI:173230, DTXSID101132477, HY-N6844, AKOS037515354, NSC-604987, Thymol derivative from Inula crithmoides, NCGC00169532-01, DA-49998, PD125099, SMR000440687, XI172933, CS-0100263, 10Isovaleryloxy-8,9-epoxythymol-3-isovalerate, 10-Isovaleryloxy-8,9-epoxythymol-3-isovalerate, BRD-A13575466-001-01-8, 8,9-epoxyl-3-isobutyryloxy-10-(2-methylbutanoyl)thymol, (2-(2-(Isobutyryloxy)-4-methylphenyl)oxiran-2-yl)methyl 2-methylbutanoate, (2-(2-(Isobutyryloxy)-4-methylphenyl)oxiran-2-yl)methyl2-methylbutanoate, [2-[4-Methyl-2-(2-methyl-1-oxopropoxy)phenyl]-2-oxiranyl]methyl 2-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, P27695, P51450, Q13315, P06746, Q9UNA4, O75496 |
| Iupac Name | [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Target Id | NPT1038, NPT49, NPT524, NPT59 |
| Xlogp | 3.7 |
| Molecular Formula | C19H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBEFONQGRSUFQO-UHFFFAOYSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -5.015 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.888 |
| Compound Name | (2-{4-Methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8038544 |
| Inchi | InChI=1S/C19H26O5/c1-6-14(5)18(21)22-10-19(11-23-19)15-8-7-13(4)9-16(15)24-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3 |
| Smiles | CCC(C)C(=O)OCC1(CO1)C2=C(C=C(C=C2)C)OC(=O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all