2-Methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-naphthalenedione - ≥95% , CAS No.64236-23-3

CAS: 64236-23-3 Cat. No.: M1011109 Molecular Weight: 452.71 PubChem CID: 152059

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C2=CC=CC=C2C1=O)CCC(C)CCCC(C)CCCC(C)CCCC(C)C
• IUPAC Name: 2-methyl-3-(3,7,11,15-tetramethylhexadecyl)naphthalene-1,4-dione
• InChIKey: XOQNYHSBHIIJMQ-UHFFFAOYSA-N
• INCHI: 1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-19,22-25H,9-17,20-21H2,1-6H3
• Isomeric SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)CCC(C)CCCC(C)CCCC(C)CCCC(C)C
• PubChem CID: 152059
• Molecular Weight: 452.71

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Quinone and hydroquinone lipids
• Intermediate Tree Nodes: Not available
• Direct Parent: Vitamin K compounds
• Alternative Parents: Diterpenoids Naphthoquinones Quinones Aryl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Diterpenoid - Naphthoquinone - Naphthalene - Aryl ketone - Quinone - Benzenoid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position.
• 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: 452.700 g/mol
• XLogP3: 10.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 452.365 Da
• Monoisotopic Mass: 452.365 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 643.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1