2(1H)-Naphthalenone, 3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-
PubChem CID: 535380
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| Compound Synonyms | 4668-61-5, 1,1,4A-trimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2(1H)-one, SCHEMBL21002316, GRCMSFFGWKAZLY-UHFFFAOYSA-N, 1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one, 2(1H)-Naphthalenone, 3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-, AKOS024323047, 1,1,4a-Trimethyl-3,4,4a,5,6,7-hexahydro-2(1H)-naphthalenone #, 1,1,4A-TRIMETHYL-3,4,4A,5,6,7-HEXAHYDRO-1H-NAPHTHALEN-2-ONE |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C13H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRCMSFFGWKAZLY-UHFFFAOYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.074 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.859 |
| Compound Name | 2(1H)-Naphthalenone, 3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9600723999999996 |
| Inchi | InChI=1S/C13H20O/c1-12(2)10-6-4-5-8-13(10,3)9-7-11(12)14/h6H,4-5,7-9H2,1-3H3 |
| Smiles | CC1(C(=O)CCC2(C1=CCCC2)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ixora Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients