1,4-Bis(1-hydroxycyclohexyl)-1,3-butadiyne , CAS No.5768-10-5

CAS: 5768-10-5 Cat. No.: B1364330 Molecular Weight: 246.34 EC Number: 637-344-1

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)(C#CC#CC2(CCCCC2)O)O
• IUPAC Name: 1-[4-(1-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol
• InChIKey: KJOFBMLTQUHDCL-UHFFFAOYSA-N
• INCHI: 1S/C16H22O2/c17-15(9-3-1-4-10-15)13-7-8-14-16(18)11-5-2-6-12-16/h17-18H,1-6,9-12H2
• Molecular Weight: 246.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Ynones Tertiary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Ynone - Tertiary alcohol - Cyclic alcohol - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 246.340 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 246.162 Da
• Monoisotopic Mass: 246.162 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 369.000
• 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