Methyl triacontanate
PubChem CID: 12400
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| Compound Synonyms | METHYL TRIACONTANOATE, 629-83-4, Methyl triacontanate, Methyl melissate, Melissic acid methyl ester, TRIACONTANOIC ACID METHYL ESTER, n-Triacontanoic Acid Methyl Ester, Methyl melissicate, Triacontanoic acid, methyl ester, EINECS 211-113-1, DTXSID30212078, NSC 20743, MFCD00042897, METHYLTRIACONTANOATE, DTXCID30134569, CHEBI:151125, NSC20743, NSC-20743, AKOS015843202, HY-W127541, AS-57560, Triacontanoic acid methyl ester (FAME MIX), CS-0185767, NS00035237, T0812, T72738, 72E747E0-C5AA-4352-9965-DD564FE11B95, 211-113-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)OC |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl triacontanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 15.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H62O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIRUBGLRQLAEFF-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.967741935483871 |
| Logs | -7.767 |
| Rotatable Bond Count | 29.0 |
| Logd | 4.955 |
| Synonyms | methyl triacontanoate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl triacontanate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.475 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.475 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 466.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -9.974277000000003 |
| Inchi | InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cheilocostus Speciosus (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172362140 - 9. Outgoing r'ship
FOUND_INto/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Prunus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all