2-Methylpentadecanoic acid
PubChem CID: 91424
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| Compound Synonyms | 2-Methylpentadecanoic acid, 25354-92-1, Pentadecanoic acid, 2-methyl-, EINECS 246-883-8, DTXSID20885295, Pentadecanoic acid, methyl-, methylpentadecanoic acid, DL-?-Methylpentadecanoic acid, SCHEMBL1115799, XEFOHUNTIRSZAC-UHFFFAOYSA-N, DTXCID801024681, AKOS017547889, FM172282, NS00049132, 246-883-8, 72000-71-6 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpentadecanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C16H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEFOHUNTIRSZAC-UHFFFAOYSA-N |
| Fcsp3 | 0.9375 |
| Logs | -4.479 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.453 |
| Compound Name | 2-Methylpentadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 256.42 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.120465999999999 |
| Inchi | InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18/h15H,3-14H2,1-2H3,(H,17,18) |
| Smiles | CCCCCCCCCCCCCC(C)C(=O)O |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients