4-(4-methoxyphenyl)oxane-4-carboxylic acid

C13H16O4 — CID 969802

IUPAC4-(4-methoxyphenyl)oxane-4-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C13H16O4/c1-16-11-4-2-10(3-5-11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
InChIKeyHUAOQQIUUYXNFN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.83
Rot. Bonds3

About 4-(4-methoxyphenyl)oxane-4-carboxylic acid

4-(4-methoxyphenyl)oxane-4-carboxylic acid (PubChem CID 969802) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)oxane-4-carboxylic acid
PubChem CID969802
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-(4-methoxyphenyl)oxane-4-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C13H16O4/c1-16-11-4-2-10(3-5-11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
InChIKeyHUAOQQIUUYXNFN-UHFFFAOYSA-N
XLogP1.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-methoxyphenyl)oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)oxane-4-carboxylic acid (CID 969802) is 4-(4-methoxyphenyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)oxane-4-carboxylic acid is COc1ccc(C2(C(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)oxane-4-carboxylic acid?
The InChIKey is HUAOQQIUUYXNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-11-4-2-10(3-5-11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15).
What are the key properties of 4-(4-methoxyphenyl)oxane-4-carboxylic acid?
4-(4-methoxyphenyl)oxane-4-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)oxane-4-carboxylic acid is sourced from PubChem (CID 969802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).