Phytyl acetate
PubChem CID: 637195
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| Compound Synonyms | Phytyl acetate, 10236-16-5, 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, 1-acetate, (2E,7R,11R)-, Phytyl acetate, (E)-, EINECS 233-565-9, 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, (2E,7R,11R)-, 5YJX2M386O, [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate, (7R,11R,E)-3,7,11,15-Tetramethylhexadec-2-en-1-yl acetate, 3,7,11,15-Tetramethyl-2-hexadecenyl Acetate, TRANS-PHYTYL ACETATE, CHEMBL3356397, (E,R,R)-PHYTYL ACETATE, DTXSID00893616, 2-Hexadecen-1-ol,3,7,11,15-tetramethyl-, acetate, (R-(R*,R*-(E))), FEMA NO. 4197, E-, 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, (R-(R*,R*-(E)))-, (E)-Phytyl acetate, (7R,11R)-TRANS-PHYTOL ACETATE, (R-(R*,R*-(E)))-3,7,11,15-Tetramethylhexadec-2-enyl acetate, 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, (theta-(theta,theta-(E)))-, [R-[R*,R*-(E)]]-3,7,11,15-tetramethylhexadec-2-enyl acetate, 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, [R-[R*,R*-(E)]]-, UNII-5YJX2M386O, ((E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl) acetate, 18LPS1IF8H, (E,Z)-PHYTYL ACETATE, PHYTYL ACETATE [FHFI], SCHEMBL4990812, FEMA NO. 4197, JIGCTXHIECXYRJ-ILWBRPEASA-N, DTXCID401323645, KAA23616, BDBM50041413, AKOS025293976, AS-77017, Q27263062, (7R,11R,E)-3,7,11,15-Tetramethylhexadec-2-en-1-ylacetate, (2E,7R,11R)-3,7,11,15-TETRAMETHYLHEXADEC-2-EN-1-YL ACETATE |
|---|---|
| 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 | Phytane diterpenoids |
| Deep Smiles | C[C@@H]CCC/C=C/COC=O)C)))))/C)))))CCC[C@@H]CCCCC)C)))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P17706, P18031, P30305, P29350, Q06124, P10586, n.a. |
| Iupac Name | [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT178 |
| Xlogp | 8.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H42O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIGCTXHIECXYRJ-ILWBRPEASA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8636363636363636 |
| Logs | -6.828 |
| Rotatable Bond Count | 15.0 |
| Logd | 6.568 |
| Synonyms | phytyl acetate |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, COC(C)=O |
| Compound Name | Phytyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 338.6 |
| 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 |
| Esol | -6.467971199999999 |
| Inchi | InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1 |
| Smiles | C[C@@H](CCC[C@@H](C)CCC/C(=C/COC(=O)C)/C)CCCC(C)C |
| Nring | 0.0 |
| 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 Caulerpa Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226