CID 13347321 - ≥95% , CAS No.87095-74-7

CAS: 87095-74-7 Cat. No.: C1242822 PubChem CID: 13347321

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1=CC=C(C=C1)CCC(=O)CC(C=CC2=CC=CC=C2)O
• IUPAC Name: (E)-5-hydroxy-1,7-diphenylhept-6-en-3-one
• InChIKey: NEQGOKAKPXXESR-ACCUITESSA-N
• INCHI: 1S/C19H20O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13,18,20H,12,14-15H2/b13-11+
• 異性体SMILES: C1=CC=C(C=C1)CCC(=O)CC(/C=C/C2=CC=CC=C2)O
• PubChem CID: 13347321

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Cinnamyl alcohols Fatty alcohols Styrenes Beta-hydroxy ketones Secondary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Cinnamyl alcohol - Fatty alcohol - Styrene - Monocyclic benzene moiety - Beta-hydroxy ketone - Fatty acyl - Benzenoid - Ketone - Secondary alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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

化学的性質と物理的性質

• 分子量: 280.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 280.146 Da
• Monoisotopic Mass: 280.146 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 322.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1