2-Hydroxyphytanic acid , CAS No.14721-68-7

CAS: 14721-68-7 Cat. No.: H1029773 分子式: C₂₀H₄₀O₃ 分子量: 328.500

Storage

Room temperature

仕様

保管条件

Room temperature

名前と識別子

カノニカル・スマイル

CC(C)CCCC(C)CCCC(C)CCCC(C)C(C(=O)O)O

IUPAC Name

2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid

InChIKey

CGKMKXBKVBXUGK-UHFFFAOYSA-N

INCHI

1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)

分子量

328.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyclic diterpenoids
• Alternative Parents: Long-chain fatty acids Methyl-branched fatty acids Hydroxy fatty acids Monosaccharides Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic diterpenoid - Long-chain fatty acid - Branched fatty acid - Hydroxy fatty acid - Methyl-branched fatty acid - Monosaccharide - Hydroxy acid - Alpha-hydroxy acid - Fatty acid - Fatty acyl - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
• External Descriptors: Acyclic diterpenoids

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: 328.500 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 14
• Exact Mass: 328.298 Da
• Monoisotopic Mass: 328.298 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 14721-68-7, the molecular formula is C20H40O3, and the molecular weight is 328.500 g/mol. InChIKey CGKMKXBKVBXUGK-UHFFFAOYSA-N.

What documentation is provided?

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