Chamigrenal , CAS No.19912-84-6

CAS: 19912-84-6 Cat. No.: C664239 PubChem CID: 177096

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(CCCC(=C)C12CCC(=CC2)C=O)C
• IUPAC Name: 5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-9-carbaldehyde
• InChIKey: MJSPQLDLFYGVAU-UHFFFAOYSA-N
• INCHI: 1S/C15H22O/c1-12-5-4-8-14(2,3)15(12)9-6-13(11-16)7-10-15/h6,11H,1,4-5,7-10H2,2-3H3
• Isomeric SMILES: CC1(CCCC(=C)C12CCC(=CC2)C=O)C
• Alternate CAS: 19912-84-6
• PubChem CID: 177096

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Chamigranes
• Alternative Parents: Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Chamigrane sesquiterpenoid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chamigranes. These are sesquiterpenoids characterized by a 1,1,5,9-tetramethylspiro[5,5]undecane skeleton, formally obtained by linking the C1-C6 and C6-C11 of farnesane together. They are predominantly isolated from algae.
• 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: 218.330 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 218.167 Da
• Monoisotopic Mass: 218.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 348.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1