1,3-Di-tert-butylbenzene
PubChem CID: 136810
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| Compound Synonyms | 1,3-Di-tert-butylbenzene, 1014-60-4, Benzene, 1,3-bis(1,1-dimethylethyl)-, 1,3-ditert-butylbenzene, Benzene, m-di-tert-butyl-, m-Di-tert-butylbenzene, 1,3-di-t-butylbenzene, MFCD00008830, 1,3-Ditertiarybutylbenzene, DTXSID80143904, 1,3-bis(1,1-dimethylethyl)benzene, NSC 243654, 1,3-di-tert-butyl benzene, NSC243654, 1,3-ditert-butyl-benzene, 1,3-di-tert-butyl-benzene, DTXCID8066395, CHEBI:88865, 1,3-Di-tert-butylbenzene, 97%, Benzene,3-bis(1,1-dimethylethyl)-, MSK166455, AKOS015889123, NSC-243654, AS-62564, SY010278, 1ST166455, MSK166455-1000, CS-0154912, D2431, NS00002587, C71072, 1ST166455-1000, Q27160875, 1,3-Ditert-butylbenzene Solution in Methanol, 1000?g/mL, 1,3-Ditert-butylbenzene Solution in Methanol, 1000mug/mL |
|---|---|
| Ghose Rule | True |
| 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 | CCcccccc6)CC)C)C)))))))C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-ditert-butylbenzene |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.8 |
| Superclass | Benzenoids |
| Subclass | Phenylpropanes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H22 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ILNDSSCEZZFNGE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1,3-di-tertbutyl benzene |
| Esol Class | Moderately soluble |
| Compound Name | 1,3-Di-tert-butylbenzene |
| Kingdom | Organic compounds |
| Exact Mass | 190.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 190.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3 |
| Smiles | CC(C)(C)C1=CC(=CC=C1)C(C)(C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylpropanes |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886164