4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid

C16H22O5 — CID 117474860

IUPAC4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid
SMILESCOc1c(CCCC(=O)O)cccc1OC1CCCOC1
InChIInChI=1S/C16H22O5/c1-19-16-12(6-3-9-15(17)18)5-2-8-14(16)21-13-7-4-10-20-11-13/h2,5,8,13H,3-4,6-7,9-11H2,1H3,(H,17,18)
InChIKeyVUTBALHTQGPKJB-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.66
Rot. Bonds7

About 4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid

4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid (PubChem CID 117474860) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid
PubChem CID117474860
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid
SMILESCOc1c(CCCC(=O)O)cccc1OC1CCCOC1
InChIInChI=1S/C16H22O5/c1-19-16-12(6-3-9-15(17)18)5-2-8-14(16)21-13-7-4-10-20-11-13/h2,5,8,13H,3-4,6-7,9-11H2,1H3,(H,17,18)
InChIKeyVUTBALHTQGPKJB-UHFFFAOYSA-N
XLogP2.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-methoxy-3-(oxan-3-yloxy)phenyl]propan-1-amine
CID 117417565
[2-methoxy-3-(oxan-3-yloxy)phenyl]methanol
CID 84700687
4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid
CID 117495420
2-methoxy-3-(oxan-3-yloxy)benzoic acid
CID 115005205
4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117477685
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
[2-methoxy-3-(oxolan-3-yloxy)phenyl]methanol
CID 84689080
4-[3-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415298
4-[4-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415300
1-[2-methoxy-3-(oxolan-3-yloxy)phenyl]propan-2-ol
CID 115005698
4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]butanoic acid
CID 117449997
3-naphthalen-1-yloxyoxane
CID 107137916

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid?
The IUPAC name of 4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid (CID 117474860) is 4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid?
The canonical SMILES for 4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid is COc1c(CCCC(=O)O)cccc1OC1CCCOC1.
What is the InChIKey of 4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid?
The InChIKey is VUTBALHTQGPKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-19-16-12(6-3-9-15(17)18)5-2-8-14(16)21-13-7-4-10-20-11-13/h2,5,8,13H,3-4,6-7,9-11H2,1H3,(H,17,18).
What are the key properties of 4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid?
4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid is sourced from PubChem (CID 117474860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).