3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid

C16H22O3 — CID 116871930

IUPAC3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid
SMILESCc1cc(C)c(C)c(C2(CCC(=O)O)COC2)c1C
InChIInChI=1S/C16H22O3/c1-10-7-11(2)13(4)15(12(10)3)16(8-19-9-16)6-5-14(17)18/h7H,5-6,8-9H2,1-4H3,(H,17,18)
InChIKeyCQOYJNBRZVTOKK-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.05
Rot. Bonds4

About 3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid

3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid (PubChem CID 116871930) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid
PubChem CID116871930
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid
SMILESCc1cc(C)c(C)c(C2(CCC(=O)O)COC2)c1C
InChIInChI=1S/C16H22O3/c1-10-7-11(2)13(4)15(12(10)3)16(8-19-9-16)6-5-14(17)18/h7H,5-6,8-9H2,1-4H3,(H,17,18)
InChIKeyCQOYJNBRZVTOKK-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]butan-2-one
CID 116873902
2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile
CID 116873252
N-[[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]methyl]ethanamine
CID 116870490
1-(2,3,5,6-tetramethylphenyl)cyclopropane-1-carboxylic acid
CID 82285493
3-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid
CID 116871921
3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid
CID 116871956
1-[3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]propan-2-one
CID 116873879
4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one
CID 116873901
3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid
CID 116871968
[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanol
CID 116829779
[3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol
CID 116872520
2-[(2,3,5,6-tetramethylphenyl)methylamino]acetic acid
CID 82494307

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid?
The IUPAC name of 3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid (CID 116871930) is 3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid is Cc1cc(C)c(C)c(C2(CCC(=O)O)COC2)c1C.
What is the InChIKey of 3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid?
The InChIKey is CQOYJNBRZVTOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-7-11(2)13(4)15(12(10)3)16(8-19-9-16)6-5-14(17)18/h7H,5-6,8-9H2,1-4H3,(H,17,18).
What are the key properties of 3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid?
3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]propanoic acid is sourced from PubChem (CID 116871930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).