Tricyclo[3.3.1.13,7]decane-1,3,5,7-tetracarboxylicacid - ≥98% , CAS No.100884-80-8

CAS: 100884-80-8 Cat. No.: T302055 Molecular Weight: 312.27 PubChem CID: 622495

GRADE & PURITY ≥98%

Synonyms

Adamantane-1,3,5,7-tetracarboxylicacid | Adamantane-1,3,5,7-tetracarboxylic acid | E84226 | 1,3,5,7-Adamantanetetracarboxylic acid # | Tricyclo[3.3.1.13,7]decane-1,3,5,7-tetracarboxylic acid | 1,3,5,7-Adamantanetetracarboxylic acid | SCHEMBL1648486 | DTXS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Adamantane-1, 3, 5, 7-tetracarboxylicacid | Adamantane-1, 3, 5, 7-tetracarboxylic acid | E84226 | 1, 3, 5, 7-Adamantanetetracarboxylic acid # | Tricyclo[3.3.1.13, 7]decane-1, 3, 5, 7-tetracarboxylic acid | 1, 3, 5, 7-Adamantanetetracarboxylic acid | SCHEMBL1648486 | DTXS

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759577
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759577
• Canonical Smiles: C1C2(CC3(CC1(CC(C2)(C3)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• IUPAC Name: adamantane-1,3,5,7-tetracarboxylic acid
• InChIKey: VWAIZPYLEYEEFK-UHFFFAOYSA-N
• INCHI: 1S/C14H16O8/c15-7(16)11-1-12(8(17)18)4-13(2-11,9(19)20)6-14(3-11,5-12)10(21)22/h1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
• Isomeric SMILES: C1C2(CC3(CC1(CC(C2)(C3)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• PubChem CID: 622495
• Molecular Weight: 312.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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: 312.270 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 312.085 Da
• Monoisotopic Mass: 312.085 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 460.000
• 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