9cUAB30 - ≥97% , CAS No.205252-57-9

CAS: 205252-57-9 Cat. No.: C1247681 PubChem CID: 9904203

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CC(=CC(=O)O)C=CC=C(C)C=C1CCCC2=CC=CC=C21
• IUPAC Name: (2E,4E,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid
• InChIKey: PPGNMFUMZSAZCW-VOYUZAMQSA-N
• INCHI: 1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
• Isomères SMILES: C/C(=C\C(=O)O)/C=C/C=C(/C)\C=C\1/CCCC2=CC=CC=C21
• CAS alternatif: 205252-57-9
• PubChem CID: 9904203
• Termes d'entrée MeSH: (9Z)-UAB30;8-(3',4'-dihydro-1'(2'H)-naphthalen-1'-ylidene)-3,7-dimethyl-2,4,6-octatrienoic acid;9-cis-UAB30;9cUAB30;UAB 30;UAB-30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Bicyclic monoterpenoids Aromatic monoterpenoids Medium-chain fatty acids Methyl-branched fatty acids Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Aromatic monoterpenoid - Bicyclic monoterpenoid - Tetralin - Monoterpenoid - Medium-chain fatty acid - Branched fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Poids moléculaire: 294.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 294.162 Da
• Monoisotopic Mass: 294.162 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 520.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 4
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1