3-Methylheptyl acetate
PubChem CID: 537686
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| Compound Synonyms | 3-Methylheptyl acetate, 72218-58-7, 3-methyl heptyl acetate, SCHEMBL6106385, CHEBI:87326, DTXSID20336979, 1-Heptanol, 3-methyl-, 1-acetate, NS00096164, Q27159528 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylheptyl acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SFCRZVSQIVWLKR-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 3-Methylheptyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.884161599999999 |
| Inchi | InChI=1S/C10H20O2/c1-4-5-6-9(2)7-8-12-10(3)11/h9H,4-8H2,1-3H3 |
| Smiles | CCCCC(C)CCOC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients