5-(2-carboxyethyl)-2-ethoxybenzoic acid

C12H14O5 — CID 82052360

IUPAC5-(2-carboxyethyl)-2-ethoxybenzoic acid
SMILESCCOc1ccc(CCC(=O)O)cc1C(=O)O
InChIInChI=1S/C12H14O5/c1-2-17-10-5-3-8(4-6-11(13)14)7-9(10)12(15)16/h3,5,7H,2,4,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyYPXPGSXWJNHLBE-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.80
Rot. Bonds6

About 5-(2-carboxyethyl)-2-ethoxybenzoic acid

5-(2-carboxyethyl)-2-ethoxybenzoic acid (PubChem CID 82052360) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 5-(2-carboxyethyl)-2-ethoxybenzoic acid.

Molecular Properties

Compound Name5-(2-carboxyethyl)-2-ethoxybenzoic acid
PubChem CID82052360
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name5-(2-carboxyethyl)-2-ethoxybenzoic acid
SMILESCCOc1ccc(CCC(=O)O)cc1C(=O)O
InChIInChI=1S/C12H14O5/c1-2-17-10-5-3-8(4-6-11(13)14)7-9(10)12(15)16/h3,5,7H,2,4,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyYPXPGSXWJNHLBE-UHFFFAOYSA-N
XLogP1.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-5-(hydroxymethyl)benzoic acid
CID 163697379
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
3-(4-ethoxy-3-formylphenyl)propanoic acid
CID 138986606
3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
CID 134631967
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 22680504
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
3-(3,4-diethoxyphenyl)propanamide
CID 28631811
3-[4-[(3-ethoxy-4-methylphenyl)methoxy]-3-fluorophenyl]propanoic acid
CID 23136391

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxyethyl)-2-ethoxybenzoic acid?
The IUPAC name of 5-(2-carboxyethyl)-2-ethoxybenzoic acid (CID 82052360) is 5-(2-carboxyethyl)-2-ethoxybenzoic acid.
What is the SMILES notation for 5-(2-carboxyethyl)-2-ethoxybenzoic acid?
The canonical SMILES for 5-(2-carboxyethyl)-2-ethoxybenzoic acid is CCOc1ccc(CCC(=O)O)cc1C(=O)O.
What is the InChIKey of 5-(2-carboxyethyl)-2-ethoxybenzoic acid?
The InChIKey is YPXPGSXWJNHLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-17-10-5-3-8(4-6-11(13)14)7-9(10)12(15)16/h3,5,7H,2,4,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-(2-carboxyethyl)-2-ethoxybenzoic acid?
5-(2-carboxyethyl)-2-ethoxybenzoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxyethyl)-2-ethoxybenzoic acid is sourced from PubChem (CID 82052360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).