3-Methoxy-5-oxocyclohex-3-ene-1-carboxylic acid - CAS 95298-68-3
Catalog: |
BB059460 |
Product Name: |
3-Methoxy-5-oxocyclohex-3-ene-1-carboxylic acid |
CAS: |
95298-68-3 |
Synonyms: |
3-Methoxy-5-oxocyclohex-3-ene-1-carboxylic acid; 3-METHOXY-5-OXOCYCLOHEX-3-ENECARBOXYLIC ACID; 3-Methoxy-5-oxocyclohex-3-ene-1-carboxylicacid |
IUPAC Name: | 3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid |
Description: | 3-Methoxy-5-oxocyclohex-3-ene-1-carboxylic acid |
Molecular Weight: | 170.16 |
Molecular Formula: | C8H10O4 |
Canonical SMILES: | COC1=CC(=O)CC(C1)C(=O)O |
InChI: | InChI=1S/C8H10O4/c1-12-7-3-5(8(10)11)2-6(9)4-7/h4-5H,2-3H2,1H3,(H,10,11) |
InChI Key: | BKHQMEKQAGIFLU-UHFFFAOYSA-N |
Complexity: | 241 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 170.0579088 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 170.0579088 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 63.6Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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