2-Naphthaldehyde, 3-hydroxy-8-isopropyl-5-methyl-
PubChem CID: 271125
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| Compound Synonyms | 7-Hydroxycadalenal, 18478-73-4, 2-Naphthaldehyde, 3-hydroxy-8-isopropyl-5-methyl-, 3-hydroxy-5-methyl-8-propan-2-ylnaphthalene-2-carbaldehyde, 3-Hydroxy-8-isopropyl-5-methyl-2-naphthaldehyde, DTXSID40297154, 2-Naphthalenecarboxaldehyde, 3-hydroxy-5-methyl-8-(1-methylethyl)-, 3-hydroxy-5-methyl-8-(propan-2-yl)naphthalene-2-carbaldehyde, 3-Hydroxy-5-methyl-8-(1-methylethyl)-2-naphthalenecarbaldehyde, NSC114548, SCHEMBL10325392, DTXCID30248291, 3-hydroxy-5-methyl-8-propan-2-yl-naphthalene-2-carbaldehyde, NSC-114548, DS-014250, 3-Hydroxy-8-isopropyl-5-methyl-2-naphthaldehyd, 3-Hydroxy-8-isopropyl-5-methyl-2-naphthaldehyde # |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-5-methyl-8-propan-2-ylnaphthalene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C15H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CHHSYJHKOZHOAY-UHFFFAOYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.505 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.822 |
| Compound Name | 2-Naphthaldehyde, 3-hydroxy-8-isopropyl-5-methyl- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 228.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.280298317647058 |
| Inchi | InChI=1S/C15H16O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h4-9,17H,1-3H3 |
| Smiles | CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients