2,6-Bis(4-methoxybenzylidene)cyclohexanone , CAS No.6275-32-7

CAS: 6275-32-7 Cat. No.: B1339447 분자식: C₂₂H₂₂O₃ 분자량: 334.4

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Specifications

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이름과 식별자

• 정식 스마일: COC1=CC=C(C=C1)/C=C\2/C(=O)/C(=C/C3=CC=C(C=C3)OC)/CCC2
• IUPAC Name: (2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]cyclohexan-1-one
• InChIKey: ZYMUNTZVOUBQAI-JSAVKQRWSA-N
• INCHI: 1S/C22H22O3/c1-24-20-10-6-16(7-11-20)14-18-4-3-5-19(22(18)23)15-17-8-12-21(25-2)13-9-17/h6-15H,3-5H2,1-2H3/b18-14+,19-15+
• 분자량: 334.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Cyclic ketone - Ketone - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 334.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 334.157 Da
• Monoisotopic Mass: 334.157 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 459.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1