8-((2,4-Dimethyl-1-nitrilopent-2-yl)dioxy)tocopherone

Substructure search Find similar structures

Basic information

CAS: 123438-35-7
Standard SMILES: CC1=C(C)C2(OOC(C)(C#N)CC(C)C)OC(C)(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)CCC2=C(C)C1=O
InChIKey: MVMXWDWCIQXILT-WEMUVCOSSA-N
Molecular formula: C40H67NO4
Average molar mass: 626 g/mol
Monoisotopic mass: 625.50700962

Overview

RN & structure given in first source

Names & identifiers

Preferred name: 8-((2,4-Dimethyl-1-nitrilopent-2-yl)dioxy)tocopherone
IUPAC: 2,4-dimethyl-2-[[2,5,7,8-tetramethyl-6-oxo-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-3,4-dihydrochromen-8a-yl]peroxy]pentanenitrile
English name: 8-((2,4-dimethyl-1-nitrilopent-2-yl)dioxy)tocopherone
Molecular formula: C40H67NO4
Molecular weight: 625.96428

Names & synonyms

8a-Dnpdt123438-35-78-((2,4-Dimethyl-1-nitrilopent-2-yl)dioxy)tocopheroneRefChem:106786Pentanenitrile, 2,4-dimethyl-2-((2,3,4,6-tetrahydro-2,5,7,8-tetramethyl-6-oxo-2-(3,7,11,15-tetramethyl-2-hexadecenyl)-8aH-2-benzopyran-8a-yl)dioxy)-2,4-dimethyl-2-[[2,5,7,8-tetramethyl-6-oxo-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-3,4-dihydrochromen-8a-yl]peroxy]pentanenitrile

Database identifiers

CAS: 123438-35-7
PubChem CID: 6439151

Properties

Computed structural properties

XLogP: 12
Topological polar surface area: 68.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 19
Heavy atoms: 45
Formal charge: 0
Complexity: 1,140

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…