Methyl 13-hydroxytridecanoate , CAS No.7147-29-7

CAS: 7147-29-7 Cat. No.: M1264428 분자식: C₁₄H₂₈O₃ 분자량: 244.37

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Specifications

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이름과 식별자

• 정식 스마일: COC(=O)CCCCCCCCCCCCO
• IUPAC Name: methyl 13-hydroxytridecanoate
• InChIKey: GDIMZSDGQZKRLW-UHFFFAOYSA-N
• INCHI: 1S/C14H28O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h15H,2-13H2,1H3
• 분자량: 244.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Fatty Acyls
      • Subclass Fatty alcohols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty alcohols
• Alternative Parents: Fatty acid methyl esters Methyl esters Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Long chain fatty alcohol - Fatty acid methyl ester - Fatty acid ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
• 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: 244.370 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 13
• Exact Mass: 244.204 Da
• Monoisotopic Mass: 244.204 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1