(2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl formate
PubChem CID: 14413716
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| Compound Synonyms | geranylgeranyl formate, SCHEMBL9176140, SCHEMBL9784594, YCTKONHGXCYDJD-YKBIRWAZSA-N, (2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl formate, 2,6,10,14-Hexadecatetraen-1-ol, 3,7,11,15-tetramethyl-, formate, (E,E,E)- |
|---|---|
| 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, Farnesane sesquiterpenoids |
| Deep Smiles | O=COC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))C)))))C)))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] formate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H34O2 |
| Inchi Key | YCTKONHGXCYDJD-YKBIRWAZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | geranylgeranyl formate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC=O |
| Compound Name | (2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl formate |
| Exact Mass | 318.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 318.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H34O2/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-23-17-22/h9,11,13,15,17H,6-8,10,12,14,16H2,1-5H3/b19-11+,20-13+,21-15+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC=O)/C)/C)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
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FOUND_INto/from Bixa Orellana (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145