2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid

C15H22O5 — CID 133241148

IUPAC2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid
SMILESCCCCOC(Cc1ccc(OC)cc1OC)C(=O)O
InChIInChI=1S/C15H22O5/c1-4-5-8-20-14(15(16)17)9-11-6-7-12(18-2)10-13(11)19-3/h6-7,10,14H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyUMYFXMAFCBHJFN-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.52
Rot. Bonds9

About 2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid

2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid (PubChem CID 133241148) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid
PubChem CID133241148
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid
SMILESCCCCOC(Cc1ccc(OC)cc1OC)C(=O)O
InChIInChI=1S/C15H22O5/c1-4-5-8-20-14(15(16)17)9-11-6-7-12(18-2)10-13(11)19-3/h6-7,10,14H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyUMYFXMAFCBHJFN-UHFFFAOYSA-N
XLogP2.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethoxyphenyl)-2-propoxypropanoic acid
CID 133241144
(2R)-3-(2,4-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100545736
3-(2,4-dimethoxyphenyl)-2-(2-methylphenoxy)propanoic acid
CID 133241119
(2R)-2-(4-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545345
(2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100545560
(2S)-2-(2-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545306
(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545329
(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
CID 120511723
3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid
CID 22685773
(2R)-3-(3-methoxyphenyl)-2-propoxypropanoic acid
CID 100542833
(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid
CID 100546415
(2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid
CID 1268135

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid (CID 133241148) is 2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid is CCCCOC(Cc1ccc(OC)cc1OC)C(=O)O.
What is the InChIKey of 2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid?
The InChIKey is UMYFXMAFCBHJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-4-5-8-20-14(15(16)17)9-11-6-7-12(18-2)10-13(11)19-3/h6-7,10,14H,4-5,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid?
2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 133241148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).