3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid

C15H14O4 — CID 90117992

IUPAC3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid
SMILESCCc1c(C(=O)O)cccc1-c1cccc(O)c1O
InChIInChI=1S/C15H14O4/c1-2-9-10(5-3-7-12(9)15(18)19)11-6-4-8-13(16)14(11)17/h3-8,16-17H,2H2,1H3,(H,18,19)
InChIKeySOHBHWQOXJQSSP-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.03
Rot. Bonds3

About 3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid

3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid (PubChem CID 90117992) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid
PubChem CID90117992
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid
SMILESCCc1c(C(=O)O)cccc1-c1cccc(O)c1O
InChIInChI=1S/C15H14O4/c1-2-9-10(5-3-7-12(9)15(18)19)11-6-4-8-13(16)14(11)17/h3-8,16-17H,2H2,1H3,(H,18,19)
InChIKeySOHBHWQOXJQSSP-UHFFFAOYSA-N
XLogP3.03
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
3-borono-2-ethylbenzoic acid
CID 69482595
3-amino-2-ethylbenzoic acid
CID 18185344
2-ethyl-3-fluorobenzoic acid
CID 52911005
2-ethyl-3-iodobenzoic acid
CID 22121847
2-ethyl-3-(ethylcarbamoyl)benzoic acid
CID 169449850
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
2-[2-(2,3-diethylbenzoyl)phenyl]benzoic acid
CID 175134431
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
3-ethenyl-2-ethylbenzoic acid
CID 70289721
2-(2,3-dihydroxyphenyl)-4-hydroxybenzoic acid
CID 141273895
bis(2-ethyl-3-hydroxyphenyl)methanone
CID 154331637

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid?
The IUPAC name of 3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid (CID 90117992) is 3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid.
What is the SMILES notation for 3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid?
The canonical SMILES for 3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid is CCc1c(C(=O)O)cccc1-c1cccc(O)c1O.
What is the InChIKey of 3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid?
The InChIKey is SOHBHWQOXJQSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-2-9-10(5-3-7-12(9)15(18)19)11-6-4-8-13(16)14(11)17/h3-8,16-17H,2H2,1H3,(H,18,19).
What are the key properties of 3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid?
3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid has a molecular weight of 258.27 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid is sourced from PubChem (CID 90117992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).