2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid

C15H20O3 — CID 116875200

IUPAC2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid
SMILESCCC(C(=O)O)C1(c2ccc(C)c(C)c2)COC1
InChIInChI=1S/C15H20O3/c1-4-13(14(16)17)15(8-18-9-15)12-6-5-10(2)11(3)7-12/h5-7,13H,4,8-9H2,1-3H3,(H,16,17)
InChIKeyCTKCQYZDYLQOAR-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.68
Rot. Bonds4

About 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid

2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid (PubChem CID 116875200) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid
PubChem CID116875200
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid
SMILESCCC(C(=O)O)C1(c2ccc(C)c(C)c2)COC1
InChIInChI=1S/C15H20O3/c1-4-13(14(16)17)15(8-18-9-15)12-6-5-10(2)11(3)7-12/h5-7,13H,4,8-9H2,1-3H3,(H,16,17)
InChIKeyCTKCQYZDYLQOAR-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid (CID 116875200) is 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid is CCC(C(=O)O)C1(c2ccc(C)c(C)c2)COC1.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid?
The InChIKey is CTKCQYZDYLQOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-13(14(16)17)15(8-18-9-15)12-6-5-10(2)11(3)7-12/h5-7,13H,4,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid?
2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid has a molecular weight of 248.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)oxetan-3-yl]butanoic acid is sourced from PubChem (CID 116875200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).