4-(2-oxoethoxymethyl)benzoic acid

C10H10O4 — CID 23344103

IUPAC4-(2-oxoethoxymethyl)benzoic acid
SMILESO=CCOCc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H10O4/c11-5-6-14-7-8-1-3-9(4-2-8)10(12)13/h1-5H,6-7H2,(H,12,13)
InChIKeyWVPHCHKBBJAATL-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.10
Rot. Bonds5

About 4-(2-oxoethoxymethyl)benzoic acid

4-(2-oxoethoxymethyl)benzoic acid (PubChem CID 23344103) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 4-(2-oxoethoxymethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-oxoethoxymethyl)benzoic acid
PubChem CID23344103
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name4-(2-oxoethoxymethyl)benzoic acid
SMILESO=CCOCc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H10O4/c11-5-6-14-7-8-1-3-9(4-2-8)10(12)13/h1-5H,6-7H2,(H,12,13)
InChIKeyWVPHCHKBBJAATL-UHFFFAOYSA-N
XLogP1.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,3-dimethylbutoxymethyl)benzoic acid
CID 66232430
4-[(4-tritylphenyl)methoxymethyl]benzoic acid
CID 174525236
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
4-(2-cyclobutylethoxymethyl)benzoic acid
CID 106199345
4-(2-formamido-2-phenylmethoxyethyl)benzoic acid
CID 57006197
4-[(2-methylpropan-2-yl)oxymethyl]benzoic acid
CID 4694749
4-[4-(hydroperoxymethyl)phenyl]benzoic acid
CID 23562064
4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid
CID 146227717
4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
CID 890262
4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid
CID 172841367
4-(phenylmethoxymethoxy)benzoic acid
CID 102939337
4-(pyridin-2-ylmethoxymethyl)benzoic acid
CID 83213493

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxoethoxymethyl)benzoic acid?
The IUPAC name of 4-(2-oxoethoxymethyl)benzoic acid (CID 23344103) is 4-(2-oxoethoxymethyl)benzoic acid.
What is the SMILES notation for 4-(2-oxoethoxymethyl)benzoic acid?
The canonical SMILES for 4-(2-oxoethoxymethyl)benzoic acid is O=CCOCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-oxoethoxymethyl)benzoic acid?
The InChIKey is WVPHCHKBBJAATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c11-5-6-14-7-8-1-3-9(4-2-8)10(12)13/h1-5H,6-7H2,(H,12,13).
What are the key properties of 4-(2-oxoethoxymethyl)benzoic acid?
4-(2-oxoethoxymethyl)benzoic acid has a molecular weight of 194.19 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxoethoxymethyl)benzoic acid is sourced from PubChem (CID 23344103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).