3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate
PubChem CID: 3086155
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| Compound Synonyms | 82766-40-3, 3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate, EINECS 280-025-3, citronellyl citronellate, SCHEMBL13176163, DTXSID001002877, NS00059350, 3,7-DIMETHYLOCT-6-EN-1-YL 3,7-DIMETHYLOCT-6-ENOATE, 6-Octenoic acid, 3,7-dimethyl-, 3,7-dimethyl-6-octenyl 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 |
| Deep Smiles | CCCCC=CC)C)))))CCOC=O)CCCCC=CC)C)))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H36O2 |
| Inchi Key | HUZXZYWMBWQTNX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | citronellyl citronellate |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | 3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate |
| Exact Mass | 308.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,18-19H,7-8,11-15H2,1-6H3 |
| Smiles | CC(CCC=C(C)C)CCOC(=O)CC(C)CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698798