Npc68298
Basic information
- CAS
2065-00-1- Standard SMILES
CC1(C)C(=O)C=C(O)C=C1O- InChIKey
ZAQQZMZXYOTJAB-UHFFFAOYSA-N- Molecular formula
- C8H10O3
- Average molar mass
- 154.16 g/mol
- Monoisotopic mass
- 154.06299418
Overview
Filicinic acid is an enone that is cyclohexa-2,5-dien-1-one substituted by hydroxy groups at positions 3 and 5 and geminal methyl groups at position 4. It has a role as a metabolite. It is an enol and an enone. It is functionally related to a phloroglucinol.
Names & identifiers
- Preferred name
- Npc68298
- IUPAC
- 3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
- English name
- 3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
- Molecular formula
- C8H10O3
- Molecular weight
- 154.1632
Names & synonyms
RefChem:1093252Npc68298Filicinic acid3,5-Dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one2065-00-13,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-oneFilicinsaureSCHEMBL34827592,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-CHEBI:71593DTXSID20879159ZAQQZMZXYOTJAB-UHFFFAOYSA-N
Show more names
3,5-Dihydroxy-4,4-dimethyl-2,5-cyclohexadien-1-one
NS00045292Q271397383,5-Dihydroxy-4,4-dimethyl-2,5-cyclohexadien-1-one #3,5-dihydroxy-4,4-dimethyl-cyclohexa-2,5-dien-1-one
Database identifiers
- CAS
2065-00-1- PubChem CID
- 550690
- DTXSID
DTXSID20879159- ChEBI
CHEBI:71593- Nikkaji
- J7.317B
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 259
Physicochemical properties
- Melting point
- 214 · 214-215° (dec)
- Boiling point
- 286.6 · 286.6±40.0 °C(Predicted)
- Density
- 1.307 · 1.307±0.06 g/cm3(Predicted)
- pka
- 5.8 · 5.8(at 25℃)
- LogP
- -1.354 · -1.354 (est)
- FDA UNII
- 29749 AS4DE · 29749AS4DE
Chemistry & industry
Additional notes
DefinitionChEBI: An enone that is cyclohexa-2,5-dien-1-one substituted by hydroxy groups at positions 3 and 5 and geminal methyl groups at position 4.
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