3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid

C14H20O3 — CID 115112920

IUPAC3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid
SMILESCOC(C)c1ccccc1C(C)(C)CC(=O)O
InChIInChI=1S/C14H20O3/c1-10(17-4)11-7-5-6-8-12(11)14(2,3)9-13(15)16/h5-8,10H,9H2,1-4H3,(H,15,16)
InChIKeyWAIFIRUVDVRGSX-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.15
Rot. Bonds5

About 3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid

3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid (PubChem CID 115112920) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid
PubChem CID115112920
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid
SMILESCOC(C)c1ccccc1C(C)(C)CC(=O)O
InChIInChI=1S/C14H20O3/c1-10(17-4)11-7-5-6-8-12(11)14(2,3)9-13(15)16/h5-8,10H,9H2,1-4H3,(H,15,16)
InChIKeyWAIFIRUVDVRGSX-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid
CID 115112921
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
2-[2-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid
CID 115113081
3-(3-methoxy-2-propan-2-yloxyphenyl)-3-methylbutanoic acid
CID 117419971
3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid
CID 117370965
3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid
CID 117394032
1-[2-(1-methoxyethyl)phenyl]ethanone
CID 86011616
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
2,2-difluoro-2-[2-[1-(methoxymethoxy)ethyl]phenyl]acetamide
CID 135376917
3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117419964
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117438209

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid (CID 115112920) is 3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid is COC(C)c1ccccc1C(C)(C)CC(=O)O.
What is the InChIKey of 3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid?
The InChIKey is WAIFIRUVDVRGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(17-4)11-7-5-6-8-12(11)14(2,3)9-13(15)16/h5-8,10H,9H2,1-4H3,(H,15,16).
What are the key properties of 3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid?
3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 115112920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).