3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid

C13H18O4 — CID 117349142

IUPAC3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid
SMILESCOc1cc(C)c(OC)c(CC(C)C(=O)O)c1
InChIInChI=1S/C13H18O4/c1-8-6-11(16-3)7-10(12(8)17-4)5-9(2)13(14)15/h6-7,9H,5H2,1-4H3,(H,14,15)
InChIKeySWFFGPOJKPIETG-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.28
Rot. Bonds5

About 3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid

3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid (PubChem CID 117349142) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid
PubChem CID117349142
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid
SMILESCOc1cc(C)c(OC)c(CC(C)C(=O)O)c1
InChIInChI=1S/C13H18O4/c1-8-6-11(16-3)7-10(12(8)17-4)5-9(2)13(14)15/h6-7,9H,5H2,1-4H3,(H,14,15)
InChIKeySWFFGPOJKPIETG-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 84700683
3-(2-hydroxy-3-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 84689070
3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid
CID 117357352
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 117395369
3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid
CID 117346912
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430052
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383596
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 117321917
3-(4-hydroxy-5-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423407
3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117416062
4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926918

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid (CID 117349142) is 3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid is COc1cc(C)c(OC)c(CC(C)C(=O)O)c1.
What is the InChIKey of 3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid?
The InChIKey is SWFFGPOJKPIETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8-6-11(16-3)7-10(12(8)17-4)5-9(2)13(14)15/h6-7,9H,5H2,1-4H3,(H,14,15).
What are the key properties of 3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid?
3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117349142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).