Decahydronaphthalene
PubChem CID: 7044
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| Compound Synonyms | DECAHYDRONAPHTHALENE, cis-Decahydronaphthalene, trans-Decahydronaphthalene, Decalin, 91-17-8, 493-01-6, 493-02-7, CIS-DECALIN, TRANS-DECALIN, Perhydronaphthalene, Dekalin, Naphthalene, decahydro-, Naphthalane, Naphthane, Naphthan, Dekalina, De-kalin, Bicyclo[4.4.0]decane, t-decalin, Naphthalene, decahydro-, cis-, cis-Perhydronaphthalene, cis-Bicyclo[4.4.0]decane, trans-Perhydronaphthalene, trans-Bicyclo[4.4.0]decane, Bicyclo(4.4.0)decane, Dekalina [Polish], Dekahydronaphthalin, Decahydronaphthalene, trans-, 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene, CCRIS 3410, HSDB 287, (4ar,8ar)-decahydronaphthalene, NSC 406139, c-decalin, Naphthalene, decahydro-, trans-, Decahydronaphthalin, EINECS 202-046-9, cis-Bicyclo(4.4.0)decane, MFCD00004130, trans-Bicyclo(4.4.0)decane, BRN 0878165, c-decahydronaphthalene, (4as,8as)-decahydronaphthalene, DTXSID1024912, CHEBI:38853, AI3-01256, 88451Q4XYF, DECALIN [MI], EINECS 207-770-9, MFCD00064191, NSC 77452, NSC-406139, DTXCID304912, EC 202-046-9, DECAHYDRONAPHTHALENE [HSDB], 3-05-00-00245 (Beilstein Handbook Reference), DECAHYDRONAPHTHALENE [WHO-DD], UN 1147, DEKALINA (POLISH), Decahydronaphthalene (Mixture of Cis + Trans), UN1147, napthalane, cisDecalin, trans decalin, UNII-88451Q4XYF, decahydronaphtalene, Decalin(R), Naphthalene, cis-, Decanhydronaphthalene, EINECS 207-771-4, cisPerhydronaphthalene, MFCD00064189, NSC 77453, naphthalene, decahydro, DE KALIN, PERHYDRONAPTHALENE, (E)-Decahydronaphthalene, (Z)-Decahydronaphthalene, Decahydronaphthalene, cis, cisBicyclo(4.4.0)decane, NAPHTHALENE DECAHYDRO, Naphthalene, decahydro, cis, Decahydronaphthalene, (E)-, Decahydronaphthalene, (Z)-, WLN: L66TJ, MLS001055339, cis-Decahydronaphthalene, 99%, CHEMBL1491920, CHEBI:38860, CHEBI:38863, trans-Decahydronaphthalene, 99%, DTXSID00873337, DTXSID90883405, Decahydronaphthalene, cis + trans, HMS3039O03, NSC77452, NSC77453, STR05788, Tox21_200222, NSC-77452, NSC-77453, NSC406139, STL280340, AKOS009031622, AKOS016010284, AKOS025295369, AT32906, AT32907, CAS-91-17-8, NCGC00090716-01, NCGC00090716-02, NCGC00257776-01, BS-23504, BS-23873, SMR000673566, SY128056, DB-051621, DB-051622, DB-057244, D0007, D0008, D0009, D1738, NS00003533, NS00079855, NS00080102, Decahydronaphthalene (cis- and trans- mixture), A843747, cis-Decahydronaphthalene, purum, >=98.0% (GC), Q415454, Decahydronaphthalene [UN1147] [Flammable liquid], Q27118000, Q27118002, Z104474658, 202-046-9, 207-770-9, 207-771-4, 649-010-2, Naphthalene, decahydro-, trans-, trans-Decahydronaphthalene, t-decalin, trans-Bicyclo[4.4.0]decane, trans-Decalin, trans-Perhydronaphthalene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Deep Smiles | CCCCCC6)CCCC6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Polycyclic hydrocarbons |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.6 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00352, P51450, Q96QE3, P83916, O75496, P51449 |
| Iupac Name | 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Target Id | NPT94 |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18 |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNBZCPXTIHJBJL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -5.136 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.028 |
| Synonyms | decalin, trans-decahydronaphthalene |
| Esol Class | Soluble |
| Compound Name | Decahydronaphthalene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 138.25 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6077747999999996 |
| Inchi | InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2 |
| Smiles | C1CCC2CCCCC2C1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pachira Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1571950 - 5. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.764197