Heptane-d16
PubChem CID: 524600
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| Compound Synonyms | Heptane-d16, 33838-52-7, n-heptane-d16, N-Heptane-D16 (D, 98%), 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane, DTXSID40335328, n-Heptane-d16 (Reagent grade), hexadecadeuterio-heptane, Heptane-d16, 99 atom % D, DTXCID90286417, MFCD00062744, AS-86813, CS-0828348, D98362, Q13640579 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 16.0 |
| Molecular Complexity | 19.2 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C7H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMNFDUFMRHMDMM-NEBSKJCTSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.628 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.86 |
| Compound Name | Heptane-d16 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.226 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 116.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1008762963775993 |
| Inchi | InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2 |
| Smiles | [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thlaspi Arvense (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients