2-(2-Carboxy-6-ethylphenyl)-3-ethylbenzoic acid

HCID 348706

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Basic information

CAS: 7509-70-8
Standard SMILES: CCc1cccc(C(=O)O)c1-c1c(CC)cccc1C(=O)O
InChIKey: NDTRKGDWUFFEHG-UHFFFAOYSA-N
Molecular formula: C18H18O4
Average molar mass: 298.3 g/mol
Monoisotopic mass: 298.12050905

Names & identifiers

Preferred name: 2-(2-Carboxy-6-ethylphenyl)-3-ethylbenzoic acid
IUPAC: 2-(2-carboxy-6-ethylphenyl)-3-ethylbenzoic acid

Names & synonyms

7509-70-82-(2-carboxy-6-ethylphenyl)-3-ethylbenzoic acidNSC4081606,6'-Diethyl[1,1'-biphenyl]-2,2'-dicarboxylic acidSCHEMBL18983054DTXSID80325001NSC-408160DB-202042

Database identifiers

CAS: 7509-70-8
PubChem CID: 348706
DTXSID: DTXSID80325001

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 22
Formal charge: 0
Complexity: 368

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