3-(1-carboxyethenoxy)benzoic acid

C10H8O5 — CID 23844017

IUPAC3-(1-carboxyethenoxy)benzoic acid
SMILESC=C(Oc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)
InChIKeyHGVAHYJMDVROLE-UHFFFAOYSA-N
MW208.17 g/mol
LogP1.36
Rot. Bonds4

About 3-(1-carboxyethenoxy)benzoic acid

3-(1-carboxyethenoxy)benzoic acid (PubChem CID 23844017) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is 3-(1-carboxyethenoxy)benzoic acid.

Molecular Properties

Compound Name3-(1-carboxyethenoxy)benzoic acid
PubChem CID23844017
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Name3-(1-carboxyethenoxy)benzoic acid
SMILESC=C(Oc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)
InChIKeyHGVAHYJMDVROLE-UHFFFAOYSA-N
XLogP1.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxyethenoxy)benzoic acid?
The IUPAC name of 3-(1-carboxyethenoxy)benzoic acid (CID 23844017) is 3-(1-carboxyethenoxy)benzoic acid.
What is the SMILES notation for 3-(1-carboxyethenoxy)benzoic acid?
The canonical SMILES for 3-(1-carboxyethenoxy)benzoic acid is C=C(Oc1cccc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 3-(1-carboxyethenoxy)benzoic acid?
The InChIKey is HGVAHYJMDVROLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14).
What are the key properties of 3-(1-carboxyethenoxy)benzoic acid?
3-(1-carboxyethenoxy)benzoic acid has a molecular weight of 208.17 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxyethenoxy)benzoic acid is sourced from PubChem (CID 23844017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).