Cycloheptane
PubChem CID: 9265
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| Compound Synonyms | CYCLOHEPTANE, 291-64-5, Heptamethylene, Suberane, UNII-VTZ53P34JA, VTZ53P34JA, HSDB 59, NSC 5164, NSC-5164, EINECS 206-030-2, DTXSID0074269, cycloheptan, MFCD00004147, UN2241, Cycloheptane, 98%, HEPTAMETHYLENE [HSDB], CHEMBL453194, DTXCID1037931, NSC5164, AKOS015903170, DB-047533, Cycloheptane [UN2241] [Flammable liquid], NS00042145, D89252, Q423957, InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H, 206-030-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCCCC7 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Saturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCCC1 |
| Classyfire Subclass | Cycloalkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 19.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cycloheptane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14 |
| Scaffold Graph Node Bond Level | C1CCCCCC1 |
| Inchi Key | DMEGYFMYUHOHGS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cycloheptane |
| Esol Class | Soluble |
| Compound Name | Cycloheptane |
| Exact Mass | 98.1096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.1096 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 98.19 |
| 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/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 |
| Smiles | C1CCCCCC1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.892840