Methyl rhodinolate
PubChem CID: 61290
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| Compound Synonyms | Methyl citronellate, Methyl 3,7-dimethyloct-6-enoate, 2270-60-2, Methyl rhodinolate, 6-Octenoic acid, 3,7-dimethyl-, methyl ester, Citronellic acid, methyl ester, FEMA No. 3361, 6J2YGF6EUY, DTXSID0047408, EINECS 218-874-9, DTXCID8027408, METHYL CITRONELLATE [FHFI], formyl 3,7-dimethyl-6E-octenoate, METHYL (+/-)-CITRONELLATE, WE(1:0/8:1(6E)(3Me,7Me)), UNII-6J2YGF6EUY, SCHEMBL1617378, CHEMBL3185204, CHEBI:172062, Methyl 3,7-dimethyl-6E-octenoate, Tox21_302649, LMFA07010524, AKOS006275103, NCGC00256902-01, CAS-2270-60-2, DB-045971, 3,7-dimethyl-oct-6-enoic acid methyl ester, NS00021874, Q27264976, 218-874-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | COC=O)CCCCC=CC)C)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Description | Present in pepper (Piper nigrum) and lemon balm (Melissa officinalis). Flavouring ingredient. Methyl citronellate is found in lemon balm and herbs and spices. |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236, P04792, Q03181, P19838, P05412 |
| Iupac Name | methyl 3,7-dimethyloct-6-enoate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZFLPOPCZMXGUOJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.814 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.471 |
| Synonyms | 6-Octenoic acid, 3,7-dimethyl-, methyl ester, Citronellic acid, methyl ester, Methyl 3,7-dimethyl-6-octenoate, Methyl 3,7-dimethyloct-6-enoate, Methyl citronellate, xi-3,7-Dimethyl-6-octenoic acid methyl ester, xi-Methyl citronellate, Methyl citronellic acid, Methyl 3,7-dimethyl-6E-octenoic acid, methyl citronellate, methylcitronellate |
| Substituent Name | Acyclic monoterpenoid, Fatty acid methyl ester, Fatty acid ester, Fatty acyl, Methyl ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Methyl rhodinolate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6970298 |
| Inchi | InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3 |
| Smiles | CC(CCC=C(C)C)CC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698835 - 4. Outgoing r'ship
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