3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid

C16H22O4 — CID 117446292

IUPAC3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid
SMILESCC(C)(CC(=O)O)c1ccccc1OC1CCOCC1
InChIInChI=1S/C16H22O4/c1-16(2,11-15(17)18)13-5-3-4-6-14(13)20-12-7-9-19-10-8-12/h3-6,12H,7-11H2,1-2H3,(H,17,18)
InChIKeyFGJRXPIOTGXMRD-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.00
Rot. Bonds5

About 3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid

3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid (PubChem CID 117446292) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid
PubChem CID117446292
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid
SMILESCC(C)(CC(=O)O)c1ccccc1OC1CCOCC1
InChIInChI=1S/C16H22O4/c1-16(2,11-15(17)18)13-5-3-4-6-14(13)20-12-7-9-19-10-8-12/h3-6,12H,7-11H2,1-2H3,(H,17,18)
InChIKeyFGJRXPIOTGXMRD-UHFFFAOYSA-N
XLogP3.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid?
The IUPAC name of 3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid (CID 117446292) is 3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid?
The canonical SMILES for 3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid is CC(C)(CC(=O)O)c1ccccc1OC1CCOCC1.
What is the InChIKey of 3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid?
The InChIKey is FGJRXPIOTGXMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(2,11-15(17)18)13-5-3-4-6-14(13)20-12-7-9-19-10-8-12/h3-6,12H,7-11H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid?
3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid is sourced from PubChem (CID 117446292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).