2,4,4-Trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Basic information
- Standard SMILES
CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C- InChIKey
FDSDTBUPSURDBL-UHFFFAOYSA-N- Molecular formula
- C40H52O2
- Average molar mass
- 564.8 g/mol
- Monoisotopic mass
- 564.3967309
Overview
All-trans-Canthaxanthin is a xanthophyll.
Names & identifiers
- Preferred name
- 2,4,4-Trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
- IUPAC
- 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Names & synonyms
AphanicinSpecPlus_000679beta-Carotin-4,4'-dioneDivK1c_006775KBio1_001719DTXSID60859435CHEBI:1812042,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-oneDB-051967
Database identifiers
- PubChem CID
- 10580
- DTXSID
DTXSID60859435- ChEBI
CHEBI:181204
Properties
Computed structural properties
- XLogP
- 11.4
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,270
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…