Tetradecyl benzoate
PubChem CID: 64671
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| Compound Synonyms | Tetradecyl benzoate, 70682-72-3, Myristyl benzoate, 1-Tetradecanol, benzoate, 1-Tetradecanol, 1-benzoate, Benzoic acid n-tetradecyl ester, 76OEO03Y04, EINECS 274-753-0, N-TETRADECYL BENZOATE, DTXSID70887542, tetradecylbenzoate, UNII-76OEO03Y04, MFCD28971869, Benzoic acid, tetradecyl ester, SCHEMBL1691929, DTXCID001026833, AKOS024437758, AS-60433, CS-0160266, NS00060955, D80971, Q27266500, 274-753-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | CCCCCCCCCCCCCCOC=O)cccccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tetradecyl benzoate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 9.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H34O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | YQOBYINWABKLFC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | tetradecyl benzoate |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Tetradecyl benzoate |
| Exact Mass | 318.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 318.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-21(22)20-17-14-13-15-18-20/h13-15,17-18H,2-12,16,19H2,1H3 |
| Smiles | CCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637