4-(methoxycarbonyl)bicyclo[2.2.1]heptane-1-carboxylic acid - ≥97% , CAS No.15448-77-8

CAS: 15448-77-8 Cat. No.: B629643 Peso molecular: 198.22 Número EC: 835-110-5 PubChem CID: 13761774

GRADE & PURITY ≥97%

Synonyms

SCHEMBL1536077 | P12806 | EN300-178310 | AS-51499 | 4-(Methoxycarbonyl)bicyclo[2.2.1]heptane-1-carboxylic acid | SCHEMBL16875558 | A900971 | Bicyclo[2.2.1]heptane-1,4-dicarboxylic acid, monomethyl ester | SY120854 | MFCD20638750 | AKOS022645828 | SB15501

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SCHEMBL1536077 | P12806 | EN300-178310 | AS-51499 | 4-(Methoxycarbonyl)bicyclo[2.2.1]heptane-1-carboxylic acid | SCHEMBL16875558 | A900971 | Bicyclo[2.2.1]heptane-1, 4-dicarboxylic acid, monomethyl ester | SY120854 | MFCD20638750 | AKOS022645828 | SB15501

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C12CCC(C1)(CC2)C(=O)O
• IUPAC Name: 4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid
• InChIKey: KVIKABYOBCHKNX-UHFFFAOYSA-N
• INCHI: 1S/C10H14O4/c1-14-8(13)10-4-2-9(6-10,3-5-10)7(11)12/h2-6H2,1H3,(H,11,12)
• Isómeros SMILES: COC(=O)C12CCC(C1)(CC2)C(=O)O
• CAS alternativo: 15448-77-8
• PubChem CID: 13761774
• Peso molecular: 198.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Dicarboxylic acids and derivatives Methyl esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bicyclic monoterpenoid - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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

Propiedades químicas y físicas

• Peso molecular: 198.220 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 198.089 Da
• Monoisotopic Mass: 198.089 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 286.000
• 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