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

C13H16O3 — CID 84787423

IUPAC4-(4-methylphenyl)oxane-3-carboxylic acid
SMILESCc1ccc(C2CCOCC2C(=O)O)cc1
InChIInChI=1S/C13H16O3/c1-9-2-4-10(5-3-9)11-6-7-16-8-12(11)13(14)15/h2-5,11-12H,6-8H2,1H3,(H,14,15)
InChIKeyRZCIJNLYYGEVKX-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.20
Rot. Bonds2

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

4-(4-methylphenyl)oxane-3-carboxylic acid (PubChem CID 84787423) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(4-methylphenyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)oxane-3-carboxylic acid
PubChem CID84787423
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-(4-methylphenyl)oxane-3-carboxylic acid
SMILESCc1ccc(C2CCOCC2C(=O)O)cc1
InChIInChI=1S/C13H16O3/c1-9-2-4-10(5-3-9)11-6-7-16-8-12(11)13(14)15/h2-5,11-12H,6-8H2,1H3,(H,14,15)
InChIKeyRZCIJNLYYGEVKX-UHFFFAOYSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)oxane-3-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)oxane-3-carboxylic acid (CID 84787423) is 4-(4-methylphenyl)oxane-3-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)oxane-3-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)oxane-3-carboxylic acid is Cc1ccc(C2CCOCC2C(=O)O)cc1.
What is the InChIKey of 4-(4-methylphenyl)oxane-3-carboxylic acid?
The InChIKey is RZCIJNLYYGEVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-2-4-10(5-3-9)11-6-7-16-8-12(11)13(14)15/h2-5,11-12H,6-8H2,1H3,(H,14,15).
What are the key properties of 4-(4-methylphenyl)oxane-3-carboxylic acid?
4-(4-methylphenyl)oxane-3-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)oxane-3-carboxylic acid is sourced from PubChem (CID 84787423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).