6-(2,2-diphenylethoxy)-6-oxohexanoic acid

C20H22O4 — CID 141096193

IUPAC6-(2,2-diphenylethoxy)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O4/c21-19(22)13-7-8-14-20(23)24-15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,18H,7-8,13-15H2,(H,21,22)
InChIKeyXGIOOPQXYODZBL-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.01
Rot. Bonds9

About 6-(2,2-diphenylethoxy)-6-oxohexanoic acid

6-(2,2-diphenylethoxy)-6-oxohexanoic acid (PubChem CID 141096193) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 6-(2,2-diphenylethoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2,2-diphenylethoxy)-6-oxohexanoic acid
PubChem CID141096193
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name6-(2,2-diphenylethoxy)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O4/c21-19(22)13-7-8-14-20(23)24-15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,18H,7-8,13-15H2,(H,21,22)
InChIKeyXGIOOPQXYODZBL-UHFFFAOYSA-N
XLogP4.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-diphenylethoxy)-6-oxohexanoic acid?
The IUPAC name of 6-(2,2-diphenylethoxy)-6-oxohexanoic acid (CID 141096193) is 6-(2,2-diphenylethoxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2,2-diphenylethoxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(2,2-diphenylethoxy)-6-oxohexanoic acid is O=C(O)CCCCC(=O)OCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-(2,2-diphenylethoxy)-6-oxohexanoic acid?
The InChIKey is XGIOOPQXYODZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c21-19(22)13-7-8-14-20(23)24-15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,18H,7-8,13-15H2,(H,21,22).
What are the key properties of 6-(2,2-diphenylethoxy)-6-oxohexanoic acid?
6-(2,2-diphenylethoxy)-6-oxohexanoic acid has a molecular weight of 326.39 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-diphenylethoxy)-6-oxohexanoic acid is sourced from PubChem (CID 141096193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).