2-(3-Hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Basic information
- CAS
113561-37-8- Standard SMILES
CCCCCCCCCCCCCCCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O- InChIKey
MMRJMBZSARWOAY-UHFFFAOYSA-N- Molecular formula
- C29H50O3
- Average molar mass
- 446.7 g/mol
- Monoisotopic mass
- 446.37599545
Names & identifiers
- Preferred name
- 2-(3-Hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
- IUPAC
- 2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Names & synonyms
113561-37-82-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dioneDTXSID30921113RefChem:1061087DTXCID201350012BRN 20166782-(3-Hydroxy-3-methylnonadecyl)-3,5,6-trimethyl-2,5-cyclohexadiene-1,4-dione2,5-Cyclohexadiene-1,4-dione, 2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethyl-Vitamin E Impurity 98
Database identifiers
- CAS
113561-37-8- PubChem CID
- 3086552
- DTXSID
DTXSID30921113- Nikkaji
- J842.650C
Properties
Computed structural properties
- XLogP
- 9.6
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 18
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 655
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Compound notes
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