Tridecyl benzoate
PubChem CID: 9814973
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tridecyl Benzoate, 29376-83-8, 1-Tridecanol, 1-benzoate, Benzoic acid, tridecyl ester, n-tridecyl benzoate, G1OS0ZG42I, TridecylBenzoate, Benzoesaeure-tridecylester, SCHEMBL4337578, DTXSID90737595, MFCD29039089, AKOS037645178, AS-58080, CS-0160267, NS00076546, D80922, Q27278603 |
|---|---|
| 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 | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCCCCCCCCCCOC=O)cccccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tridecyl benzoate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 8.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | PHXPEXIJLNFIBR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | tridecyl benzoate |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Tridecyl benzoate |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Gi Absorption | True |
| 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/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-20(21)19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3 |
| Smiles | CCCCCCCCCCCCCOC(=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