4-((11-(Acryloyloxy)undecyl)oxy)benzoic acid - ≥97% , CAS No.106620-90-0

CAS: 106620-90-0 Cat. No.: U770894 Molecular Weight: 362.5 PubChem CID: 19964084

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C=CC(=O)OCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-(11-prop-2-enoyloxyundecoxy)benzoic acid
• InChIKey: ZVJGUPHNZQESPW-UHFFFAOYSA-N
• INCHI: 1S/C21H30O5/c1-2-20(22)26-17-11-9-7-5-3-4-6-8-10-16-25-19-14-12-18(13-15-19)21(23)24/h2,12-15H,1,3-11,16-17H2,(H,23,24)
• Isomeric SMILES: C=CC(=O)OCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)O
• PubChem CID: 19964084
• Molecular Weight: 362.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty alcohol esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohol esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohol esters
• Alternative Parents: Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Acrylic acid esters Enoate esters Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty alcohol ester - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Acrylic acid ester - Monocyclic benzene moiety - Benzenoid - Acrylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
• 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: 362.500 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 16
• Exact Mass: 362.209 Da
• Monoisotopic Mass: 362.209 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 399.000
• 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