3-[2-(1-methoxyethoxy)ethoxy]benzoic acid

C12H16O5 — CID 18784841

IUPAC3-[2-(1-methoxyethoxy)ethoxy]benzoic acid
SMILESCOC(C)OCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O5/c1-9(15-2)16-6-7-17-11-5-3-4-10(8-11)12(13)14/h3-5,8-9H,6-7H2,1-2H3,(H,13,14)
InChIKeyBLCHJHQFYGLZCE-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.77
Rot. Bonds7

About 3-[2-(1-methoxyethoxy)ethoxy]benzoic acid

3-[2-(1-methoxyethoxy)ethoxy]benzoic acid (PubChem CID 18784841) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-[2-(1-methoxyethoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(1-methoxyethoxy)ethoxy]benzoic acid
PubChem CID18784841
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3-[2-(1-methoxyethoxy)ethoxy]benzoic acid
SMILESCOC(C)OCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O5/c1-9(15-2)16-6-7-17-11-5-3-4-10(8-11)12(13)14/h3-5,8-9H,6-7H2,1-2H3,(H,13,14)
InChIKeyBLCHJHQFYGLZCE-UHFFFAOYSA-N
XLogP1.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methoxyethoxy)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(1-methoxyethoxy)ethoxy]benzoic acid (CID 18784841) is 3-[2-(1-methoxyethoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(1-methoxyethoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(1-methoxyethoxy)ethoxy]benzoic acid is COC(C)OCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(1-methoxyethoxy)ethoxy]benzoic acid?
The InChIKey is BLCHJHQFYGLZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-9(15-2)16-6-7-17-11-5-3-4-10(8-11)12(13)14/h3-5,8-9H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 3-[2-(1-methoxyethoxy)ethoxy]benzoic acid?
3-[2-(1-methoxyethoxy)ethoxy]benzoic acid has a molecular weight of 240.25 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methoxyethoxy)ethoxy]benzoic acid is sourced from PubChem (CID 18784841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).