2-[(2,5-dimethylphenyl)methoxy]butanoic acid

C13H18O3 — CID 91576786

IUPAC2-[(2,5-dimethylphenyl)methoxy]butanoic acid
SMILESCCC(OCc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C13H18O3/c1-4-12(13(14)15)16-8-11-7-9(2)5-6-10(11)3/h5-7,12H,4,8H2,1-3H3,(H,14,15)
InChIKeyRFSBGLRQIFLRIR-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.68
Rot. Bonds5

About 2-[(2,5-dimethylphenyl)methoxy]butanoic acid

2-[(2,5-dimethylphenyl)methoxy]butanoic acid (PubChem CID 91576786) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methoxy]butanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methoxy]butanoic acid
PubChem CID91576786
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[(2,5-dimethylphenyl)methoxy]butanoic acid
SMILESCCC(OCc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C13H18O3/c1-4-12(13(14)15)16-8-11-7-9(2)5-6-10(11)3/h5-7,12H,4,8H2,1-3H3,(H,14,15)
InChIKeyRFSBGLRQIFLRIR-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100527186
2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]butanoic acid
CID 55086579
2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid
CID 175493972
2-phenylmethoxybutanoic acid
CID 11816388
3-(2,5-dimethylphenyl)-1,1-diethoxypropan-2-one
CID 79496033
2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid
CID 105355615
(2S)-3-(2,4-dimethylphenyl)-2-phenylmethoxypropanoic acid
CID 100527106
(2R)-1-(2,5-dimethylphenyl)butan-2-ol
CID 94208295
2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668928
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
2-(3-methylphenoxy)butanoic acid
CID 4778922
(2R)-2-ethoxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 100546885

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methoxy]butanoic acid?
The IUPAC name of 2-[(2,5-dimethylphenyl)methoxy]butanoic acid (CID 91576786) is 2-[(2,5-dimethylphenyl)methoxy]butanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methoxy]butanoic acid?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methoxy]butanoic acid is CCC(OCc1cc(C)ccc1C)C(=O)O.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methoxy]butanoic acid?
The InChIKey is RFSBGLRQIFLRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-12(13(14)15)16-8-11-7-9(2)5-6-10(11)3/h5-7,12H,4,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2,5-dimethylphenyl)methoxy]butanoic acid?
2-[(2,5-dimethylphenyl)methoxy]butanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methoxy]butanoic acid is sourced from PubChem (CID 91576786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).