Basic information
- CAS
58186-01-9- Standard SMILES
COC1=C(OC)C(=O)C(CCCC(=O)O)=C(C)C1=O- InChIKey
BCIGBQHFDOYUDK-UHFFFAOYSA-N- Molecular formula
- C13H16O6
- Average molar mass
- 268.26 g/mol
- Monoisotopic mass
- 268.09468823
Names & identifiers
- Preferred name
- 4-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid
- IUPAC
- 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid
- English name
- 6-(3-carboxypropyl)-2,3-diMethoxy-5-Methyl-1,4-benzoquinone
- Molecular formula
- C13H16O6
- Molecular weight
- 268.26
Names & synonyms
58186-01-94-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acidMFCD150712476-(3-carboxypropyl)-2,3-diMethoxy-5-Methyl-1,4-benzoquinone2,3-dimethoxy-5-methyl-6-(3'-carboxypropyl)-1,4-benzoquinone1,4-Cyclohexadiene-1-butanoic acid, 4,5-dimethoxy-2-methyl-3,6-dioxo-QS-4Idebenone Impurity 6Idebenone Impurity 19Bifeprunox Impurity 31QS-4-d6QS 4
Show more names
Idebenone Metabolite QS4
SCHEMBL7321675BCIGBQHFDOYUDK-UHFFFAOYSA-N79F356SN8WSY494363DB-368873H838094,5-Dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadiene-1-butanoic acid
Database identifiers
- CAS
58186-01-9- PubChem CID
- 12906153
- UNII
- 79F356SN8W
- Nikkaji
- J493.414H
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 483
Physicochemical properties
- Melting point
- 74 · 74-75 °C(Solv: hexane (110-54-3); ethyl ether (60-29-7))
- Boiling point
- 494.3 · 494.3±45.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 4.65 · 4.65±0.10(Predicted)
Chemistry & industry
Suppliers6 total
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070
BOC Sciences16314854226 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
Related reactions
4 records
Compound notes
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