5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid

C13H15BrO4 — CID 112620907

IUPAC5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OC1CCOCC1
InChIInChI=1S/C13H15BrO4/c1-8-6-9(14)7-11(13(15)16)12(8)18-10-2-4-17-5-3-10/h6-7,10H,2-5H2,1H3,(H,15,16)
InChIKeyVRBLBEVMKHEXOY-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.01
Rot. Bonds3

About 5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid

5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid (PubChem CID 112620907) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid
PubChem CID112620907
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OC1CCOCC1
InChIInChI=1S/C13H15BrO4/c1-8-6-9(14)7-11(13(15)16)12(8)18-10-2-4-17-5-3-10/h6-7,10H,2-5H2,1H3,(H,15,16)
InChIKeyVRBLBEVMKHEXOY-UHFFFAOYSA-N
XLogP3.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid?
The IUPAC name of 5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid (CID 112620907) is 5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid.
What is the SMILES notation for 5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid?
The canonical SMILES for 5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid is Cc1cc(Br)cc(C(=O)O)c1OC1CCOCC1.
What is the InChIKey of 5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid?
The InChIKey is VRBLBEVMKHEXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-8-6-9(14)7-11(13(15)16)12(8)18-10-2-4-17-5-3-10/h6-7,10H,2-5H2,1H3,(H,15,16).
What are the key properties of 5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid?
5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid has a molecular weight of 315.16 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid is sourced from PubChem (CID 112620907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).