2,5-Cyclohexadiene-1,4-dione, 2,2'-methylenebis(3,6-dihydroxy-5-tridecyl-
Basic information
- CAS
13917-35-6- Standard SMILES
CCCCCCCCCCCCCC1=C(O)C(=O)C(CC2=C(O)C(=O)C(CCCCCCCCCCCCC)=C(O)C2=O)=C(O)C1=O- InChIKey
UJRBGYWAIIVDNE-UHFFFAOYSA-N- Molecular formula
- C39H60O8
- Average molar mass
- 656.9 g/mol
- Monoisotopic mass
- 656.42881887
Names & identifiers
- Preferred name
- 2,5-Cyclohexadiene-1,4-dione, 2,2'-methylenebis(3,6-dihydroxy-5-tridecyl-
- IUPAC
- 2-[(2,5-dihydroxy-3,6-dioxo-4-tridecylcyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-tridecylcyclohexa-2,5-diene-1,4-dione
Names & synonyms
13917-35-6MRU4UWP81Z2,5-Cyclohexadiene-1,4-dione, 2,2'-methylenebis(3,6-dihydroxy-5-tridecyl-NSC88927UNII-MRU4UWP81ZNSC 88927NSC-889272,2'-Methylenebis(3,6-dihydroxy-5-tridecyl-2,5-cyclohexadiene-1,4-dione)2,5-Cyclohexadiene-1,4-dione, 2,2'-methylenebis[3,6-dihydroxy-5-tridecyl-2-[(2,5-dihydroxy-3,6-dioxo-4-tridecylcyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-tridecylcyclohexa-2,5-diene-1,4-dioneCHEMBL1981599SCHEMBL29911486
Show more names
DTXSID001609512,2'-Methylenebis(3,6-dihydroxy-5-tridecylcyclohexa-2,5-diene-1,4-dione)P-BENZOQUINONE, 2,2'-METHYLENEBIS(3,6-DIHYDROXY-5-TRIDECYL-2-[(2,5-dihydroxy-3,6-dioxo-4-tridecyl-cyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-tridecyl-1,4-benzoquinone
Database identifiers
- CAS
13917-35-6- PubChem CID
- 417291
- DTXSID
DTXSID00160951- ChEMBL
CHEMBL1981599- UNII
- MRU4UWP81Z
Properties
Computed structural properties
- XLogP
- 13
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 26
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,110
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Compound notes
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