4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid

C12H14O5 — CID 58061615

IUPAC4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid
SMILESO=Cc1ccc(OCCCC(=O)O)c(CO)c1
InChIInChI=1S/C12H14O5/c13-7-9-3-4-11(10(6-9)8-14)17-5-1-2-12(15)16/h3-4,6-7,14H,1-2,5,8H2,(H,15,16)
InChIKeyAWEUOGMCNAEHFI-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.24
Rot. Bonds7

About 4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid

4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid (PubChem CID 58061615) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid
PubChem CID58061615
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid
SMILESO=Cc1ccc(OCCCC(=O)O)c(CO)c1
InChIInChI=1S/C12H14O5/c13-7-9-3-4-11(10(6-9)8-14)17-5-1-2-12(15)16/h3-4,6-7,14H,1-2,5,8H2,(H,15,16)
InChIKeyAWEUOGMCNAEHFI-UHFFFAOYSA-N
XLogP1.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid (CID 58061615) is 4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid is O=Cc1ccc(OCCCC(=O)O)c(CO)c1.
What is the InChIKey of 4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid?
The InChIKey is AWEUOGMCNAEHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c13-7-9-3-4-11(10(6-9)8-14)17-5-1-2-12(15)16/h3-4,6-7,14H,1-2,5,8H2,(H,15,16).
What are the key properties of 4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid?
4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid is sourced from PubChem (CID 58061615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).