(Z)-3,7-Dimethylocta-2,6-dien-1-yl dodecanoate
PubChem CID: 91694952
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| Compound Synonyms | neryl laurate, neryl dodecanoate, LNEUQAMNTXRCPI-UZYVYHOESA-N, (Z)-3,7-Dimethylocta-2,6-dien-1-yl dodecanoate, Dodecanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl ester, Dodecanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-, Dodecanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester |
|---|---|
| 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 | Acyclic monoterpenoids, Wax monoesters |
| Deep Smiles | CCCCCCCCCCCC=O)OC/C=CCCC=CC)C)))))/C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2Z)-3,7-dimethylocta-2,6-dienyl] dodecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H40O2 |
| Inchi Key | LNEUQAMNTXRCPI-UZYVYHOESA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | neryl laurate |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C, COC(C)=O |
| Compound Name | (Z)-3,7-Dimethylocta-2,6-dien-1-yl dodecanoate |
| Exact Mass | 336.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 336.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-17-22(23)24-19-18-21(4)16-14-15-20(2)3/h15,18H,5-14,16-17,19H2,1-4H3/b21-18- |
| Smiles | CCCCCCCCCCCC(=O)OC/C=C(/C)\CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids, Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids, Fatty esters |
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FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:ISBN:9788185042114