3-(4-hydroxyphenyl)oxane-4-carboxylic acid

C12H14O4 — CID 84788544

IUPAC3-(4-hydroxyphenyl)oxane-4-carboxylic acid
SMILESO=C(O)C1CCOCC1c1ccc(O)cc1
InChIInChI=1S/C12H14O4/c13-9-3-1-8(2-4-9)11-7-16-6-5-10(11)12(14)15/h1-4,10-11,13H,5-7H2,(H,14,15)
InChIKeyGIIHXQKRQRPSTL-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.60
Rot. Bonds2

About 3-(4-hydroxyphenyl)oxane-4-carboxylic acid

3-(4-hydroxyphenyl)oxane-4-carboxylic acid (PubChem CID 84788544) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)oxane-4-carboxylic acid
PubChem CID84788544
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(4-hydroxyphenyl)oxane-4-carboxylic acid
SMILESO=C(O)C1CCOCC1c1ccc(O)cc1
InChIInChI=1S/C12H14O4/c13-9-3-1-8(2-4-9)11-7-16-6-5-10(11)12(14)15/h1-4,10-11,13H,5-7H2,(H,14,15)
InChIKeyGIIHXQKRQRPSTL-UHFFFAOYSA-N
XLogP1.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)oxane-4-carboxylic acid?
The IUPAC name of 3-(4-hydroxyphenyl)oxane-4-carboxylic acid (CID 84788544) is 3-(4-hydroxyphenyl)oxane-4-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)oxane-4-carboxylic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)oxane-4-carboxylic acid is O=C(O)C1CCOCC1c1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)oxane-4-carboxylic acid?
The InChIKey is GIIHXQKRQRPSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-9-3-1-8(2-4-9)11-7-16-6-5-10(11)12(14)15/h1-4,10-11,13H,5-7H2,(H,14,15).
What are the key properties of 3-(4-hydroxyphenyl)oxane-4-carboxylic acid?
3-(4-hydroxyphenyl)oxane-4-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)oxane-4-carboxylic acid is sourced from PubChem (CID 84788544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).