Q2815978
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| Name | 3,3-dimethylpentane |
| Wikidata | Q2815978 |
| Mol. formula | C7H16 |
| CAS registry number | - |
| Mol. weight | 100.2022 |
Representations
| Temporary LOTUS id | LTS0047677 |
| Name | 3,3-dimethylpentane |
| Canonical SMILES | CCC(C)(C)CC |
| 2D SMILES | CCC(C)(C)CC |
| IUPAC name | 3,3-dimethylpentane |
| InChI | InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3 |
| InChIKey | AEXMKKGTQYQZCS-UHFFFAOYSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | not applicable |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Fatty acids | Fatty acyls | Hydrocarbons |
Molecular Properties
| Total atom number | 23 |
| Heavy atom number | 7 |
| Bond count | 6 |
| Number of carbons | 7 |
| Minimal number of rings | 0 |
| Maximal number of rings | 0 |
Molecular Descriptors
| NP-likeness score | 1 |
| Alogp | 3.11 |
| Alogp2 | 9.68 |
| Apol | 22.9887 |
| Bpol | 17.4913 |
| EccentricConnectivityIndexDescriptor | 34 |
| FmfDescriptor | 0 |
| Fsp3 | 1 |
| FragmentComplexityDescriptor | 442 |
| PetitjeanNumber | 0.5 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 44 |
| Xlogp | 4.299 |
| ZagrebIndex | 28 |
| TopoPSA | 0 |
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