4-(3-tert-butyloxetan-3-yl)benzoic acid

C14H18O3 — CID 116872238

IUPAC4-(3-tert-butyloxetan-3-yl)benzoic acid
SMILESCC(C)(C)C1(c2ccc(C(=O)O)cc2)COC1
InChIInChI=1S/C14H18O3/c1-13(2,3)14(8-17-9-14)11-6-4-10(5-7-11)12(15)16/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyQAAVLUULMVLZMB-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.70
Rot. Bonds2

About 4-(3-tert-butyloxetan-3-yl)benzoic acid

4-(3-tert-butyloxetan-3-yl)benzoic acid (PubChem CID 116872238) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-(3-tert-butyloxetan-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-tert-butyloxetan-3-yl)benzoic acid
PubChem CID116872238
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-(3-tert-butyloxetan-3-yl)benzoic acid
SMILESCC(C)(C)C1(c2ccc(C(=O)O)cc2)COC1
InChIInChI=1S/C14H18O3/c1-13(2,3)14(8-17-9-14)11-6-4-10(5-7-11)12(15)16/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyQAAVLUULMVLZMB-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid
CID 10779992
4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid
CID 116872244
4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid
CID 84725778
terephthalic acid
CID 160582437
4-(4-methyl-2-oxo-1,3-oxazolidin-4-yl)benzoic acid
CID 105477023
acetic acid;terephthalic acid
CID 158530154
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934
2-[1-(4-chlorophenyl)cyclobutyl]-2-methylpropanoic acid
CID 13083372
4-[1-(methylaminomethyl)cyclopropyl]benzoic acid
CID 116989151
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyloxetan-3-yl)benzoic acid?
The IUPAC name of 4-(3-tert-butyloxetan-3-yl)benzoic acid (CID 116872238) is 4-(3-tert-butyloxetan-3-yl)benzoic acid.
What is the SMILES notation for 4-(3-tert-butyloxetan-3-yl)benzoic acid?
The canonical SMILES for 4-(3-tert-butyloxetan-3-yl)benzoic acid is CC(C)(C)C1(c2ccc(C(=O)O)cc2)COC1.
What is the InChIKey of 4-(3-tert-butyloxetan-3-yl)benzoic acid?
The InChIKey is QAAVLUULMVLZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-13(2,3)14(8-17-9-14)11-6-4-10(5-7-11)12(15)16/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 4-(3-tert-butyloxetan-3-yl)benzoic acid?
4-(3-tert-butyloxetan-3-yl)benzoic acid has a molecular weight of 234.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyloxetan-3-yl)benzoic acid is sourced from PubChem (CID 116872238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).