4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid

C15H20O4 — CID 116821117

IUPAC4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid
SMILESCC(C)c1ccccc1OC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H20O4/c1-11(2)12-5-3-4-6-13(12)19-15(14(16)17)7-9-18-10-8-15/h3-6,11H,7-10H2,1-2H3,(H,16,17)
InChIKeyFKJUYSNBKWTRTO-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.82
Rot. Bonds4

About 4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid

4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid (PubChem CID 116821117) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid
PubChem CID116821117
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid
SMILESCC(C)c1ccccc1OC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H20O4/c1-11(2)12-5-3-4-6-13(12)19-15(14(16)17)7-9-18-10-8-15/h3-6,11H,7-10H2,1-2H3,(H,16,17)
InChIKeyFKJUYSNBKWTRTO-UHFFFAOYSA-N
XLogP2.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid (CID 116821117) is 4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid is CC(C)c1ccccc1OC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid?
The InChIKey is FKJUYSNBKWTRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-11(2)12-5-3-4-6-13(12)19-15(14(16)17)7-9-18-10-8-15/h3-6,11H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid?
4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid is sourced from PubChem (CID 116821117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).