Methyl dihydrojasmonate
PubChem CID: 102861
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| Compound Synonyms | Methyl dihydrojasmonate, 24851-98-7, Hedione, methyl 2-(3-oxo-2-pentylcyclopentyl)acetate, Kharismal, Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, Methyl (3-oxo-2-pentylcyclopentyl)acetate, FEMA No. 3408, Methyl (2-pentyl-3-oxocyclopentyl)acetate, Jessamona, Dihydrojasmonic acid methyl, EINECS 246-495-9, 128087-96-7, DIHYDROJASMONIC ACID, METHYL ESTER, DTXSID2029325, Methyl 3-oxo-2-pentyl-cyclopentaneacetate, 3GW44CIE3Y, DTXCID109325, EC 246-495-9, METHYL DIHYDROJASMONATE [MI], METHYL DIHYDROJASMONATE [FHFI], METHYL DIHYDROJASMONATE (SYNTHETIC), methyl hydrojasmonate, 2-(3-OXO-2-(PENTAN-1-YL)CYCLOPENTYL)ACETIC ACID METHYL ESTER, CAS-24851-98-7, Methyl dihydrojasmonate, mixture of cis and trans, UNII-3GW44CIE3Y, Spectrum_001583, Methyl2-(3-oxo-2-pentylcyclopentyl)acetate, Spectrum2_000558, Spectrum3_001924, Spectrum4_001758, Spectrum5_000616, BSPBio_003524, KBioGR_002236, KBioSS_002063, MLS002696002, SCHEMBL113649, SPECTRUM1504910, 2-Amylcyclopentan-1-one-3-acetic Acid Methyl Ester, SPBio_000635, CHEMBL1530328, HY-N7084R, KBio2_002063, KBio2_004631, KBio2_007199, KBio3_002748, CHEBI:195265, HMS1617K17, Methyl dihydrojasmonate (Standard), HY-N7084, Tox21_202172, Tox21_303588, BBL009815, CCG-38726, FD7202, s5139, STK072613, AKOS001683947, CS-W014206, DS-6422, FH44413, SDCCGMLS-0066789.P001, methyl 3-oxo-2-pentylcyclopentylacetate, methyl 2-pentyl-3-oxo-cyclopentylacetate, NCGC00095846-01, NCGC00095846-02, NCGC00095846-03, NCGC00257324-01, NCGC00259721-01, SMR000387079, DB-049906, D1431, EU-0083698, Methyl 3-Oxo-2-pentyl-1-cyclopentaneacetate, NS00004102, UNM000000712401, Methyl Dihydrojasmonate (cis- and trans- mixture), Methyl Dihydrojasmonate(mixture of cis and trans), SR-05000002474, SR-05000002474-1, 3-oxo-2-pentyl-cyclopentane-acetic acid methyl ester, MDJ |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q13148, Q9Y6L6, Q9NPD5, Q03181 |
| Iupac Name | methyl 2-(3-oxo-2-pentylcyclopentyl)acetate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Lineolic acids and derivatives |
| Molecular Formula | C13H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KVWWIYGFBYDJQC-UHFFFAOYSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -2.963 |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Logd | 2.121 |
| Synonyms | Methyl dihydrojasmonic acid, (-)-Methyl dihydrojasmonate, (1R,2R)-Methyl dihydrojasmonate, Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, Dihydrojasmonic acid methyl ester, FEMA 3408, Hedione, Kharismal, Methyl (1R-trans)-3-oxo-2-pentylcyclopentaneacetate, Methyl (2-pentyl-3-oxocyclopentyl)acetate, Methyl (3-oxo-2-pentylcyclopentyl)acetate, Methyl 3-oxo-2-pentylcyclopentaneacetate, Methyl hydrojasmonate, Methyl trans-dihydrojasmonate, trans-(-)-Hedione, Methyl 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid |
| Compound Name | Methyl dihydrojasmonate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -2.4632591999999995 |
| Inchi | InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3 |
| Smiles | CCCCCC1C(CCC1=O)CC(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Jasmonic acids |
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FOUND_INto/from Gardenia Angusta (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Gardenia Collinsae (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Gardenia Florida (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Gardenia Fosbergii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gardenia Gummifera (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Gardenia Imperialis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Gardenia Latifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Gardenia Lucida (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Gardenia Resinifera (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Gardenia Thailandica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Gardenia Turgida (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Gardenia Urvillei (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Solanum Jasminoides (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Reference: