4-(4-formyl-3-methoxyphenoxy)butanoic acid

C12H14O5 — CID 2759226

IUPAC4-(4-formyl-3-methoxyphenoxy)butanoic acid
SMILESCOc1cc(OCCCC(=O)O)ccc1C=O
InChIInChI=1S/C12H14O5/c1-16-11-7-10(5-4-9(11)8-13)17-6-2-3-12(14)15/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)
InChIKeyRHQAFYIBBWZTOI-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.75
Rot. Bonds7

About 4-(4-formyl-3-methoxyphenoxy)butanoic acid

4-(4-formyl-3-methoxyphenoxy)butanoic acid (PubChem CID 2759226) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(4-formyl-3-methoxyphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(4-formyl-3-methoxyphenoxy)butanoic acid
PubChem CID2759226
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4-(4-formyl-3-methoxyphenoxy)butanoic acid
SMILESCOc1cc(OCCCC(=O)O)ccc1C=O
InChIInChI=1S/C12H14O5/c1-16-11-7-10(5-4-9(11)8-13)17-6-2-3-12(14)15/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)
InChIKeyRHQAFYIBBWZTOI-UHFFFAOYSA-N
XLogP1.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-(4-oxoheptoxy)benzaldehyde
CID 58198820
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
4-(4-bromo-3-formylphenoxy)butanoic acid
CID 19921916
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
4-(4-formyl-3-methoxyphenoxy)-N-[(4-prop-1-en-2-ylphenyl)methyl]butanamide
CID 121344830
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
2-methoxy-4-[2-(4-methylphenyl)ethoxy]benzaldehyde
CID 51340439
6-[4-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 67259239
ethyl 4-(2-formyl-5-methoxyphenoxy)butanoate
CID 146282312
4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
CID 68627883
5-(4-cyano-3-methoxyphenoxy)pentanoic acid
CID 123565317
(4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid
CID 157129193

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-3-methoxyphenoxy)butanoic acid?
The IUPAC name of 4-(4-formyl-3-methoxyphenoxy)butanoic acid (CID 2759226) is 4-(4-formyl-3-methoxyphenoxy)butanoic acid.
What is the SMILES notation for 4-(4-formyl-3-methoxyphenoxy)butanoic acid?
The canonical SMILES for 4-(4-formyl-3-methoxyphenoxy)butanoic acid is COc1cc(OCCCC(=O)O)ccc1C=O.
What is the InChIKey of 4-(4-formyl-3-methoxyphenoxy)butanoic acid?
The InChIKey is RHQAFYIBBWZTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-16-11-7-10(5-4-9(11)8-13)17-6-2-3-12(14)15/h4-5,7-8H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 4-(4-formyl-3-methoxyphenoxy)butanoic acid?
4-(4-formyl-3-methoxyphenoxy)butanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-3-methoxyphenoxy)butanoic acid is sourced from PubChem (CID 2759226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).