1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-propanoate
PubChem CID: 81573
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Nerolidyl propionate, 7149-34-0, EINECS 230-475-1, NSC 72037, 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, propanoate, 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-propanoate, DTXSID70884359, 3,7,11-trimethyldodeca-1,6,10-trien-3-yl propanoate, 3,7,11-Trimethyldodeca-1,6,10-trien-3-yl propionate, NPSBIIPKEQTFPA-UHFFFAOYSA-N, DTXCID701023804, NS00043845, Q67880020 |
|---|---|
| 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, Farnesane sesquiterpenoids |
| Deep Smiles | CCC=O)OCCCC=CCCC=CC)C)))))C)))))C=C))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7,11-trimethyldodeca-1,6,10-trien-3-yl propanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H30O2 |
| Inchi Key | NPSBIIPKEQTFPA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | nerolidyl propionate |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC=C(C)C, COC(C)=O |
| Compound Name | 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-propanoate |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H30O2/c1-7-17(19)20-18(6,8-2)14-10-13-16(5)12-9-11-15(3)4/h8,11,13H,2,7,9-10,12,14H2,1,3-6H3 |
| Smiles | CCC(=O)OC(C)(CCC=C(C)CCC=C(C)C)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637