2,2-Dimethylchroman
PubChem CID: 136936
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| Compound Synonyms | 2,2-Dimethylchroman, 1198-96-5, 2,2-Dimethylchromane, 2H-1-Benzopyran, 3,4-dihydro-2,2-dimethyl-, 2,2-dimethyl-3,4-dihydrochromene, 2,2-dimethyl-3,4-dihydro-2H-1-benzopyran, Chroman, 2,2-dimethyl-, DTXSID00152598, NSC 63863, 2,2-dimethyl-3,4-dihydro-1-benzopyran, 2H-1-Benzopyran,3,4-dihydro-2,2-dimethyl-, NSC63863, MFCD00052285, Chroman,2-dimethyl-, 2,2-Dimethylchromane #, NCIOpen2_000173, SCHEMBL546544, DTXCID4075089, BAA19896, NSC-63863, AKOS015914126, CCG-356435, 2H-1-Benzopyran,4-dihydro-2,2-dimethyl-, CS-0442189, EN300-52303, F30281, Z740530926 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Deep Smiles | CCC)CCccO6)cccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-3,4-dihydrochromene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MITIYLBEZOKYLX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.049 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.365 |
| Synonyms | 2,2-dimethylchroman |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | 2,2-Dimethylchroman |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 162.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0428384 |
| Inchi | InChI=1S/C11H14O/c1-11(2)8-7-9-5-3-4-6-10(9)12-11/h3-6H,7-8H2,1-2H3 |
| Smiles | CC1(CCC2=CC=CC=C2O1)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Bauhinia Racemosa (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all