(5S)-2-methyl-5-[(E,2R)-6-methylhept-4-en-2-yl]cyclohexa-1,3-diene
PubChem CID: 163058011
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 266.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S)-2-methyl-5-[(E,2R)-6-methylhept-4-en-2-yl]cyclohexa-1,3-diene |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKGXVMZWDRFMEC-MUHKLVGJSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.341 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.907 |
| Compound Name | (5S)-2-methyl-5-[(E,2R)-6-methylhept-4-en-2-yl]cyclohexa-1,3-diene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.848113399999999 |
| Inchi | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h5-6,8-10,12,14-15H,7,11H2,1-4H3/b6-5+/t14-,15+/m1/s1 |
| Smiles | CC1=CC[C@H](C=C1)[C@H](C)C/C=C/C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients