Propanoic acid, 2,2-dimethyl-, heptyl ester
PubChem CID: 545396
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| Compound Synonyms | Heptyl pivalate #, SCHEMBL18917031, VJQPQMJCZDBCEQ-UHFFFAOYSA-N, Propanoic acid, 2,2-dimethyl-, heptyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptyl 2,2-dimethylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C12H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VJQPQMJCZDBCEQ-UHFFFAOYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.593 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.064 |
| Compound Name | Propanoic acid, 2,2-dimethyl-, heptyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 200.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2818963999999995 |
| Inchi | InChI=1S/C12H24O2/c1-5-6-7-8-9-10-14-11(13)12(2,3)4/h5-10H2,1-4H3 |
| Smiles | CCCCCCCOC(=O)C(C)(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients