Phytadiene 1
PubChem CID: 5352800
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| Compound Synonyms | phytadiene 1, phytadiene 2, phytadiene 3, Neophytadiene, Isomer III, HNTNJYMWJHGCBD-LDADJPATSA-N, HNTNJYMWJHGCBD-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Phytane diterpenoids |
| Deep Smiles | C=C/C=C/CCCCCCCCCCCC)C)))))C)))))C)))))/C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3,7,11,15-tetramethylhexadeca-1,3-diene |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H38 |
| Inchi Key | HNTNJYMWJHGCBD-LDADJPATSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | phytadiene |
| Esol Class | Poorly soluble |
| Functional Groups | C=C/C(C)=C/C |
| Compound Name | Phytadiene 1 |
| Exact Mass | 278.297 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.297 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 278.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,12,17,19-20H,1,8-11,13-16H2,2-6H3/b18-12+ |
| Smiles | CC(C)CCCC(C)CCCC(C)CC/C=C(\C)/C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1739 - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643807