5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid

C13H15BrO4 — CID 103134531

IUPAC5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
SMILESCC1CCC(COc2ccc(Br)cc2C(=O)O)O1
InChIInChI=1S/C13H15BrO4/c1-8-2-4-10(18-8)7-17-12-5-3-9(14)6-11(12)13(15)16/h3,5-6,8,10H,2,4,7H2,1H3,(H,15,16)
InChIKeyVGQWFELSHCHYBG-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.09
Rot. Bonds4

About 5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid

5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid (PubChem CID 103134531) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
PubChem CID103134531
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
SMILESCC1CCC(COc2ccc(Br)cc2C(=O)O)O1
InChIInChI=1S/C13H15BrO4/c1-8-2-4-10(18-8)7-17-12-5-3-9(14)6-11(12)13(15)16/h3,5-6,8,10H,2,4,7H2,1H3,(H,15,16)
InChIKeyVGQWFELSHCHYBG-UHFFFAOYSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103132673
2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid
CID 103134540
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225
(1R)-1-[4-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 103133522
5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid
CID 66364945
1-[2-[(5-methyloxolan-2-yl)methoxy]phenyl]propan-1-one
CID 103134352
N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 103132827
4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid
CID 103135622
1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 103134377
3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
CID 103134506
2-[(2-bromo-5-fluorophenoxy)methyl]-5-methyloxolane
CID 103134451
4-bromo-2-(cyclopropylmethoxy)benzoic acid
CID 60763604

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid?
The IUPAC name of 5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid (CID 103134531) is 5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid?
The canonical SMILES for 5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid is CC1CCC(COc2ccc(Br)cc2C(=O)O)O1.
What is the InChIKey of 5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid?
The InChIKey is VGQWFELSHCHYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-8-2-4-10(18-8)7-17-12-5-3-9(14)6-11(12)13(15)16/h3,5-6,8,10H,2,4,7H2,1H3,(H,15,16).
What are the key properties of 5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid?
5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid has a molecular weight of 315.16 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 103134531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).