2-methoxy-3-(oxan-3-yloxy)benzoic acid

C13H16O5 — CID 115005205

IUPAC2-methoxy-3-(oxan-3-yloxy)benzoic acid
SMILESCOc1c(OC2CCCOC2)cccc1C(=O)O
InChIInChI=1S/C13H16O5/c1-16-12-10(13(14)15)5-2-6-11(12)18-9-4-3-7-17-8-9/h2,5-6,9H,3-4,7-8H2,1H3,(H,14,15)
InChIKeyPOJMFFWPOQUYKH-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.95
Rot. Bonds4

About 2-methoxy-3-(oxan-3-yloxy)benzoic acid

2-methoxy-3-(oxan-3-yloxy)benzoic acid (PubChem CID 115005205) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-methoxy-3-(oxan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name2-methoxy-3-(oxan-3-yloxy)benzoic acid
PubChem CID115005205
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-methoxy-3-(oxan-3-yloxy)benzoic acid
SMILESCOc1c(OC2CCCOC2)cccc1C(=O)O
InChIInChI=1S/C13H16O5/c1-16-12-10(13(14)15)5-2-6-11(12)18-9-4-3-7-17-8-9/h2,5-6,9H,3-4,7-8H2,1H3,(H,14,15)
InChIKeyPOJMFFWPOQUYKH-UHFFFAOYSA-N
XLogP1.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid
CID 117474860
[2-methoxy-3-(oxan-3-yloxy)phenyl]methanol
CID 84700687
2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005109
2-amino-3-(oxolan-3-yloxy)benzoic acid
CID 115547271
3-methyl-2-(oxolan-3-yloxy)benzoic acid
CID 112689928
2-hydroxy-2-[2-methoxy-3-(oxolan-3-yloxy)phenyl]acetic acid
CID 117424076
3-naphthalen-1-yloxyoxane
CID 107137916
3-[2-methoxy-3-(oxan-3-yloxy)phenyl]propan-1-amine
CID 117417565
2-methyl-3-(oxan-3-yloxy)phenol
CID 107135241
3-amino-2-(oxolan-3-yloxy)benzoic acid
CID 84688179
3-[2-methoxy-3-(oxan-3-yloxy)phenyl]piperidine
CID 117470801
[2-methoxy-3-(oxolan-3-yloxy)phenyl]methanol
CID 84689080

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(oxan-3-yloxy)benzoic acid?
The IUPAC name of 2-methoxy-3-(oxan-3-yloxy)benzoic acid (CID 115005205) is 2-methoxy-3-(oxan-3-yloxy)benzoic acid.
What is the SMILES notation for 2-methoxy-3-(oxan-3-yloxy)benzoic acid?
The canonical SMILES for 2-methoxy-3-(oxan-3-yloxy)benzoic acid is COc1c(OC2CCCOC2)cccc1C(=O)O.
What is the InChIKey of 2-methoxy-3-(oxan-3-yloxy)benzoic acid?
The InChIKey is POJMFFWPOQUYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-12-10(13(14)15)5-2-6-11(12)18-9-4-3-7-17-8-9/h2,5-6,9H,3-4,7-8H2,1H3,(H,14,15).
What are the key properties of 2-methoxy-3-(oxan-3-yloxy)benzoic acid?
2-methoxy-3-(oxan-3-yloxy)benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(oxan-3-yloxy)benzoic acid is sourced from PubChem (CID 115005205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).