2,4,4-Trimethyl-1-pentene
PubChem CID: 7868
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| Compound Synonyms | Diisobutylene, 2,4,4-TRIMETHYL-1-PENTENE, 107-39-1, 25167-70-8, 2,4,4-Trimethylpent-1-ene, Pentene, 2,4,4-trimethyl-, 1-Pentene, 2,4,4-trimethyl-, Diisobutene, 2,4,4-TRIMETHYLPENTENE, 2,2,4-Trimethyl-4-pentene, 1-Methyl-1-neopentylethylene, NSC-8701, 2,4,4-trimethylpentene-1, N69L73ADVF, DTXSID4026765, MFCD00008855, NSC-73942, 2,4-Trimethyl-1-pentene, 2,4-Trimethyl-4-pentene, 1-Pentene,4,4-trimethyl-, HSDB 1442, EINECS 203-486-4, NSC 73942, UNII-N69L73ADVF, BRN 1098309, a-Diisobutylene, AI3-30049, 1-Methyl-1-neopentylethylene, 2,2,4-Trimethyl-4-pentene, NSC 73942, NSC 8701, Diisobutylene (DIB), DSSTox_CID_6765, Isooctene(7ci,8ci,9ci), DSSTox_RID_78589, TMP-1, DSSTox_GSID_27851, 4-01-00-00892 (Beilstein Handbook Reference), 2,4,4 trimethyl-1-pentene, 2,4,4-trimethyl-pentene-1, DTXCID806765, CHEMBL3186786, NSC8701, NSC73942, Tox21_200435, Tox21_202554, 2,4,4-Trimethyl-1-pentene, 96%, 2,4,4-Trimethyl-1-pentene, 99%, AKOS015903731, NCGC00166004-01, NCGC00166004-02, NCGC00257989-01, NCGC00260103-01, CAS-107-39-1, FD167014, LS-13500, CAS-25167-70-8, 2,4,4-TRIMETHYL-1-PENTENE [HSDB], NS00005687, T0665, D92377, Q3030100, InChI=1/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H, 1-Pentene, 2,4,4-trimethyl-, 2,4,4-Trimethyl-1-pentene, 1-Methyl-1-neopentylethylene, 2,2,4-Trimethyl-4-pentene, NSC 73942, NSC 8701, Diisobutylene, technical, >=90% (3 parts 2,4,4-trimethyl-1-pentene + 1 part 2,4,4-trimethyl-2-pentene, GC) |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 82.7 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,4-trimethylpent-1-ene |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C8H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXNDIJDIPNCZQJ-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.923 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.539 |
| Compound Name | 2,4,4-Trimethyl-1-pentene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 112.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2702391999999993 |
| Inchi | InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3 |
| Smiles | CC(=C)CC(C)(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all