Butylcyclohexane
PubChem CID: 15506
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| Compound Synonyms | BUTYLCYCLOHEXANE, n-Butylcyclohexane, 1678-93-9, Cyclohexane, butyl-, 1-Cyclohexylbutane, Butyl-cyclohexane, Butane, 1-cyclohexyl-, n-butyl-cyclohexane, 1-Cyclohexyl-Butane, Cyclohexane, n-butyl-, NSC 8469, EINECS 216-837-1, MFCD00001530, CHEMBL192820, DTXSID0061876, nButylcyclohexane, 1Cyclohexylbutane, Cyclohexane, butyl, Butane, 1cyclohexyl, Butylcyclohexane, >=99%, DTXCID4035388, NSC8469, NSC-8469, BDBM50168007, LMFA11000657, AKOS007930052, LS-13881, B0822, NS00025508, A810917, Q63393251, 216-837-1, 69-67-0 |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCC6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | Constituent of the fruit of Carica papaya (papaya). Butylcyclohexane is found in fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cycloalkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 70.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177 |
| Iupac Name | butylcyclohexane |
| Prediction Hob | 1.0 |
| Class | Alkanes |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Target Id | NPT208 |
| Xlogp | 5.1 |
| Superclass | Hydrocarbons |
| Subclass | Cycloalkanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGBJHURWWWLEQH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.463 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 4.395 |
| Synonyms | 1-Cyclohexyl-butane, 1-Cyclohexylbutane, Butane, 1-cyclohexyl-, Butyl-cyclohexane, Cyclohexane, butyl-, Cyclohexane, n-butyl-, N-Butyl-cyclohexane, N-butylcyclohexane, N-Butylcyclohexane, n-butylcyclohexane |
| Substituent Name | Cycloalkane, Aliphatic homomonocyclic compound |
| Esol Class | Soluble |
| Compound Name | Butylcyclohexane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 140.27 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.7435739999999997 |
| Inchi | InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3 |
| Smiles | CCCCC1CCCCC1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cycloalkanes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pterocarpus Macrocarpus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1278183