3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid

C14H20O6 — CID 79624420

IUPAC3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cc(CO)cc(OC)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H20O6/c1-14(2,13(16)17)8-20-12-10(18-3)5-9(7-15)6-11(12)19-4/h5-6,15H,7-8H2,1-4H3,(H,16,17)
InChIKeyPOEWPCARCASSRX-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.69
Rot. Bonds7

About 3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid

3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79624420) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
PubChem CID79624420
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cc(CO)cc(OC)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H20O6/c1-14(2,13(16)17)8-20-12-10(18-3)5-9(7-15)6-11(12)19-4/h5-6,15H,7-8H2,1-4H3,(H,16,17)
InChIKeyPOEWPCARCASSRX-UHFFFAOYSA-N
XLogP1.69
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79620613
3-[2-(hydroxymethyl)-6-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79623918
3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629784
3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 113438784
3-(2-chloro-4-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623698
4-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2-methylbutan-2-ol
CID 79355276
3-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79619998
3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79016754
4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126903
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]methanol
CID 43516716
[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]methanol
CID 84691885

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid (CID 79624420) is 3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid is COc1cc(CO)cc(OC)c1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is POEWPCARCASSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-14(2,13(16)17)8-20-12-10(18-3)5-9(7-15)6-11(12)19-4/h5-6,15H,7-8H2,1-4H3,(H,16,17).
What are the key properties of 3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid?
3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 284.31 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79624420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).