3-Phenyldodecane
PubChem CID: 16979
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| Compound Synonyms | Benzene, (1-ethyldecyl)-, dodecan-3-ylbenzene, 2400-00-2, 3-PHENYLDODECANE, Dodecane, 3-phenyl-, EINECS 219-272-9, DTXSID40862922, (1-Ethyldecyl)benzene, MFCD00093854, (Dodecan-3-yl)benzene, (1-Ethyldecyl)benzene #, 1-ETHYLDECYLBENZENE, DTXCID30811621, AKOS028108393, NS00048647, Y10572, 219-272-9 |
|---|---|
| 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 |
| Deep Smiles | CCCCCCCCCCcccccc6))))))CC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 167.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dodecan-3-ylbenzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 7.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H30 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGVOXXHNGYYHHB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -6.9 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.13 |
| Synonyms | 3-phenyldodecane |
| Esol Class | Poorly soluble |
| Compound Name | 3-Phenyldodecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.235 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 246.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.0575822666666665 |
| Inchi | InChI=1S/C18H30/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h10,12-13,15-17H,3-9,11,14H2,1-2H3 |
| Smiles | CCCCCCCCCC(CC)C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.998720 - 2. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all