4a-Methyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone
PubChem CID: 136654
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| Compound Synonyms | 826-56-2, MLS002608485, 4a-Methyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone, 4,4a,5,6,7,8-hexahydro-4a-methyl-2(3h)-naphthalenone, 2(3H)-Naphthalenone,4,4a,5,6,7,8-hexahydro-4a-methyl-, (R)-(-)-4,4a,5,6,7,8-Hexahydro-4a-methyl-2(3H)-naphthalenone, 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4a-methyl-, NSC42886, 4a-Methyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone #, R-(-)-4,4a,5,6,7,8-Hexahydro-4a-methyl-2(3H)-naphthalinone, SCHEMBL4918296, CHEMBL1876266, OHERZLWVBJCXOF-UHFFFAOYSA-N, HMS3092H23, 4A-METHYL-4,4A,5,6,7,8-HEXAHYDRO-3H-NAPHTHALEN-2-ONE, NSC 42886, NSC-42886, NSC113132, NSC127533, AKOS015960337, NSC 113132, NSC 127533, NSC-113132, NSC-127533, SMR001527233, DB-049675, DB-054587, InChI=1/C11H16O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h8H,2-7H2,1H |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C11H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHERZLWVBJCXOF-UHFFFAOYSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.853 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.162 |
| Compound Name | 4a-Methyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 164.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3955376 |
| Inchi | InChI=1S/C11H16O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h8H,2-7H2,1H3 |
| Smiles | CC12CCCCC1=CC(=O)CC2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients