Basic information
- CAS
55030-44-9- Standard SMILES
CC(C)CC(O)C1=C(O)c2ccccc2C(=O)C1=O- InChIKey
YMVKUVNYWVHTIK-UHFFFAOYSA-N- Molecular formula
- C15H16O4
- Average molar mass
- 260.28 g/mol
- Monoisotopic mass
- 260.10485899
Names & identifiers
- Preferred name
- 4-Hydroxy-3-(1-hydroxy-3-methylbutyl)naphthalene-1,2-dione
- IUPAC
- 4-hydroxy-3-(1-hydroxy-3-methylbutyl)naphthalene-1,2-dione
- English name
- 2-Hydroxy-3-(1-hydroxy-3-methylbutyl)-1,4-naphthalenedione
- Molecular formula
- C15H16O4
- Molecular weight
- 260.29
Names & synonyms
4-hydroxy-3-(1-hydroxy-3-methylbutyl)naphthalene-1,2-dione55030-44-9DTXSID90346000RefChem:293197DTXCID40297073VYLHHXKDNJVBFQ-UHFFFAOYSA-N2-Hydroxy-3-(1-hydroxy-3-methylbutyl)-1,4-naphthalenedione1,4-Naphthalenedione, 2-hydroxy-3-(1-hydroxy-3-methylbutyl)-DB-2931072-Hydroxy-3-(1-hydroxy-3-methylbutyl)naphthoquinone #
Database identifiers
- CAS
55030-44-9- PubChem CID
- 608669
- DTXSID
DTXSID90346000- Nikkaji
- J103.431F
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 422
Physicochemical properties
- Boiling point
- 439.1 · 439.1±45.0 °C(Predicted)
- Density
- 1.311 · 1.311±0.06 g/cm3(Predicted)
- pka
- 4.77 · 4.77±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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