4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid

C15H18O4 — CID 116872244

IUPAC4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2(C3CCOCC3)COC2)cc1
InChIInChI=1S/C15H18O4/c16-14(17)11-1-3-12(4-2-11)15(9-19-10-15)13-5-7-18-8-6-13/h1-4,13H,5-10H2,(H,16,17)
InChIKeyZQBFWJWYXBAWEK-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.08
Rot. Bonds3

About 4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid

4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid (PubChem CID 116872244) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid
PubChem CID116872244
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2(C3CCOCC3)COC2)cc1
InChIInChI=1S/C15H18O4/c16-14(17)11-1-3-12(4-2-11)15(9-19-10-15)13-5-7-18-8-6-13/h1-4,13H,5-10H2,(H,16,17)
InChIKeyZQBFWJWYXBAWEK-UHFFFAOYSA-N
XLogP2.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-tert-butyloxetan-3-yl)benzoic acid
CID 116872238
4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid
CID 10779992
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-[1-(oxan-4-yl)ethyl]benzoic acid
CID 115040159
hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
CID 139064226
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
9-hydroxy-9-(oxan-4-yl)fluorene-2-carboxylic acid
CID 23151723
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
terephthalic acid
CID 160582437
4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 129470732

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid?
The IUPAC name of 4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid (CID 116872244) is 4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid.
What is the SMILES notation for 4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid?
The canonical SMILES for 4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid is O=C(O)c1ccc(C2(C3CCOCC3)COC2)cc1.
What is the InChIKey of 4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid?
The InChIKey is ZQBFWJWYXBAWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c16-14(17)11-1-3-12(4-2-11)15(9-19-10-15)13-5-7-18-8-6-13/h1-4,13H,5-10H2,(H,16,17).
What are the key properties of 4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid?
4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid has a molecular weight of 262.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid is sourced from PubChem (CID 116872244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).