3,3-Dimethylpentane
PubChem CID: 11229
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| Compound Synonyms | 3,3-DIMETHYLPENTANE, 562-49-2, Pentane, 3,3-dimethyl-, Pentane,3,3-dimethyl-, UNII-R1RH0VBD2L, R1RH0VBD2L, DTXSID0049319, 3,3-dimethyl-pentane, 3.3-Dimethyl pentane, EINECS 209-230-8, NSC 74150, NSC-74150, DTXCID9029275, (C2H5)2C(CH3)2, 3,3,-dimethylpentane, NSC74150, MFCD00009322, Pentane, 3,3dimethyl, pentane, 3,3-dimethyl, 3,3-Dimethylpentane, 99%, CHEMBL3188231, Tox21_202848, AKOS015841871, NCGC00260394-01, CAS-562-49-2, DB-052879, NS00021217, Q2815978 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCC))C)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 38.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3-dimethylpentane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H16 |
| Inchi Key | AEXMKKGTQYQZCS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3,3-dimethylpentane |
| Esol Class | Soluble |
| Compound Name | 3,3-Dimethylpentane |
| Exact Mass | 100.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 100.2 |
| 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/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3 |
| Smiles | CCC(C)(C)CC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010605