2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid

C16H22O3 — CID 116872045

IUPAC2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid
SMILESCC(C)Cc1ccc(C2(C(C)C(=O)O)COC2)cc1
InChIInChI=1S/C16H22O3/c1-11(2)8-13-4-6-14(7-5-13)16(9-19-10-16)12(3)15(17)18/h4-7,11-12H,8-10H2,1-3H3,(H,17,18)
InChIKeyQPNVVXYMDVQBDE-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.87
Rot. Bonds5

About 2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid

2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid (PubChem CID 116872045) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid
PubChem CID116872045
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid
SMILESCC(C)Cc1ccc(C2(C(C)C(=O)O)COC2)cc1
InChIInChI=1S/C16H22O3/c1-11(2)8-13-4-6-14(7-5-13)16(9-19-10-16)12(3)15(17)18/h4-7,11-12H,8-10H2,1-3H3,(H,17,18)
InChIKeyQPNVVXYMDVQBDE-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]ethanol
CID 116874468
3-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]butan-1-amine
CID 116870189
3-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid
CID 116871921
[1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclopropyl]methanol
CID 116874719
2-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]propanoic acid
CID 116872058
3-[3-(4-propylphenyl)oxetan-3-yl]butanoic acid
CID 116872106
2-[3-(3,4-dihydro-2H-chromen-6-yl)oxetan-3-yl]propanoic acid
CID 116872070
2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
CID 116872084
2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]propanoic acid
CID 116872063
potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 46175191
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
CID 175760114
CID 175760114

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid?
The IUPAC name of 2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid (CID 116872045) is 2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid.
What is the SMILES notation for 2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid?
The canonical SMILES for 2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid is CC(C)Cc1ccc(C2(C(C)C(=O)O)COC2)cc1.
What is the InChIKey of 2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid?
The InChIKey is QPNVVXYMDVQBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(2)8-13-4-6-14(7-5-13)16(9-19-10-16)12(3)15(17)18/h4-7,11-12H,8-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid?
2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid is sourced from PubChem (CID 116872045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).