ML-10 - Moligand™, ≥95% , CAS No.1216897-16-3

CAS: 1216897-16-3 Cat. No.: M1053007 분자식: C₉H₁₅FO₄ 분자량: 206.21

GRADE & PURITY Moligand™, ≥95%

Synonyms

2-(5-fluoropentyl)-2-methylmalonic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

2-(5-fluoropentyl)-2-methylmalonic acid

사양 및 순도

Moligand™, ≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥95%

이름과 식별자

• 정식 스마일: CC(CCCCCF)(C(=O)O)C(=O)O
• IUPAC Name: 2-(5-fluoropentyl)-2-methylpropanedioic acid
• InChIKey: BOYGOAXVKOOCKN-UHFFFAOYSA-N
• INCHI: 1S/C9H15FO4/c1-9(7(11)12,8(13)14)5-3-2-4-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)
• 이성체 SMILES: CC(CCCCCF)(C(=O)O)C(=O)O
• 대체 CAS: 1216897-16-3
• 분자량: 206.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Methyl-branched fatty acids Halogenated fatty acids Dicarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Branched fatty acid - Halogenated fatty acid - Methyl-branched fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Carbonyl group - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 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: 206.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 206.095 Da
• Monoisotopic Mass: 206.095 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 201.000
• 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