2-Heptanol, benzoate
PubChem CID: 243678
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| Compound Synonyms | 2-Heptyl benzoate, 6624-59-5, NSC 53806, 2-Heptanol, benzoate, NSC53806, Benzoic acid, hept-2-yl ester, SCHEMBL6546118, WMGISUKBJZWCDP-UHFFFAOYSA-N, DTXSID901347868, NSC-53806 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCOC=O)cccccc6))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptan-2-yl benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WMGISUKBJZWCDP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2-heptyl benzoate, 2-heptyl-benzoate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | 2-Heptanol, benzoate |
| Exact Mass | 220.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 220.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3 |
| Smiles | CCCCCC(C)OC(=O)C1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Acca Sellowiana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698719 - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279