3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid

C13H18O4 — CID 79016754

IUPAC3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCOc1cc(C)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H18O4/c1-9-5-6-10(11(7-9)16-4)17-8-13(2,3)12(14)15/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyUSSXTGDWAVZONV-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.49
Rot. Bonds5

About 3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid

3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid (PubChem CID 79016754) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
PubChem CID79016754
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCOc1cc(C)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H18O4/c1-9-5-6-10(11(7-9)16-4)17-8-13(2,3)12(14)15/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyUSSXTGDWAVZONV-UHFFFAOYSA-N
XLogP2.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 20984394
3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624742
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629501
3-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
CID 79629896
3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
CID 79630091
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629784
2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid
CID 79630191
2-(2-methoxy-4-methylphenoxy)-2-methylbutanoic acid
CID 114990557
4-(2-methoxy-5-methylphenyl)-2,2-dimethylbutanoic acid
CID 65298753
3-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79619998
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid (CID 79016754) is 3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid is COc1cc(C)ccc1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is USSXTGDWAVZONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-5-6-10(11(7-9)16-4)17-8-13(2,3)12(14)15/h5-7H,8H2,1-4H3,(H,14,15).
What are the key properties of 3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid?
3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79016754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).