3-methyl-5-(oxetan-3-yloxy)benzoic acid

C11H12O4 — CID 152883578

IUPAC3-methyl-5-(oxetan-3-yloxy)benzoic acid
SMILESCc1cc(OC2COC2)cc(C(=O)O)c1
InChIInChI=1S/C11H12O4/c1-7-2-8(11(12)13)4-9(3-7)15-10-5-14-6-10/h2-4,10H,5-6H2,1H3,(H,12,13)
InChIKeyUBYOSMCMZSEVKO-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.47
Rot. Bonds3

About 3-methyl-5-(oxetan-3-yloxy)benzoic acid

3-methyl-5-(oxetan-3-yloxy)benzoic acid (PubChem CID 152883578) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-methyl-5-(oxetan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name3-methyl-5-(oxetan-3-yloxy)benzoic acid
PubChem CID152883578
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-methyl-5-(oxetan-3-yloxy)benzoic acid
SMILESCc1cc(OC2COC2)cc(C(=O)O)c1
InChIInChI=1S/C11H12O4/c1-7-2-8(11(12)13)4-9(3-7)15-10-5-14-6-10/h2-4,10H,5-6H2,1H3,(H,12,13)
InChIKeyUBYOSMCMZSEVKO-UHFFFAOYSA-N
XLogP1.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(oxetan-3-yloxy)benzoic acid?
The IUPAC name of 3-methyl-5-(oxetan-3-yloxy)benzoic acid (CID 152883578) is 3-methyl-5-(oxetan-3-yloxy)benzoic acid.
What is the SMILES notation for 3-methyl-5-(oxetan-3-yloxy)benzoic acid?
The canonical SMILES for 3-methyl-5-(oxetan-3-yloxy)benzoic acid is Cc1cc(OC2COC2)cc(C(=O)O)c1.
What is the InChIKey of 3-methyl-5-(oxetan-3-yloxy)benzoic acid?
The InChIKey is UBYOSMCMZSEVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7-2-8(11(12)13)4-9(3-7)15-10-5-14-6-10/h2-4,10H,5-6H2,1H3,(H,12,13).
What are the key properties of 3-methyl-5-(oxetan-3-yloxy)benzoic acid?
3-methyl-5-(oxetan-3-yloxy)benzoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(oxetan-3-yloxy)benzoic acid is sourced from PubChem (CID 152883578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).