2-(2-ethoxy-4-formylphenoxy)butanoic acid

C13H16O5 — CID 64662356

IUPAC2-(2-ethoxy-4-formylphenoxy)butanoic acid
SMILESCCOc1cc(C=O)ccc1OC(CC)C(=O)O
InChIInChI=1S/C13H16O5/c1-3-10(13(15)16)18-11-6-5-9(8-14)7-12(11)17-4-2/h5-8,10H,3-4H2,1-2H3,(H,15,16)
InChIKeyKGMUWBJKEYYEQO-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.14
Rot. Bonds7

About 2-(2-ethoxy-4-formylphenoxy)butanoic acid

2-(2-ethoxy-4-formylphenoxy)butanoic acid (PubChem CID 64662356) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(2-ethoxy-4-formylphenoxy)butanoic acid.

Molecular Properties

Compound Name2-(2-ethoxy-4-formylphenoxy)butanoic acid
PubChem CID64662356
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-(2-ethoxy-4-formylphenoxy)butanoic acid
SMILESCCOc1cc(C=O)ccc1OC(CC)C(=O)O
InChIInChI=1S/C13H16O5/c1-3-10(13(15)16)18-11-6-5-9(8-14)7-12(11)17-4-2/h5-8,10H,3-4H2,1-2H3,(H,15,16)
InChIKeyKGMUWBJKEYYEQO-UHFFFAOYSA-N
XLogP2.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetyloxy-4-formylphenoxy)butanoic acid
CID 118557029
3-(2-ethoxy-4-formylphenoxy)butanamide
CID 123605101
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
4-ethoxy-3-(1-hydroxyethoxy)benzaldehyde
CID 21404165
2-(2-ethoxy-4-formylphenoxy)-N-prop-2-ynylpropanamide
CID 43112291
(2R)-N-benzyl-2-(2-ethoxy-4-formylphenoxy)propanamide
CID 9201112
(2R)-2-(2-ethoxy-4-formylphenoxy)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 9201107
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855
3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde
CID 86324040
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
3-ethoxy-4-(2-methylprop-2-enoxy)benzaldehyde
CID 22343686
(2S)-2-(2-ethoxy-4-formylphenoxy)-N-(4-ethylphenyl)propanamide
CID 8009470

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-4-formylphenoxy)butanoic acid?
The IUPAC name of 2-(2-ethoxy-4-formylphenoxy)butanoic acid (CID 64662356) is 2-(2-ethoxy-4-formylphenoxy)butanoic acid.
What is the SMILES notation for 2-(2-ethoxy-4-formylphenoxy)butanoic acid?
The canonical SMILES for 2-(2-ethoxy-4-formylphenoxy)butanoic acid is CCOc1cc(C=O)ccc1OC(CC)C(=O)O.
What is the InChIKey of 2-(2-ethoxy-4-formylphenoxy)butanoic acid?
The InChIKey is KGMUWBJKEYYEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-10(13(15)16)18-11-6-5-9(8-14)7-12(11)17-4-2/h5-8,10H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-ethoxy-4-formylphenoxy)butanoic acid?
2-(2-ethoxy-4-formylphenoxy)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-4-formylphenoxy)butanoic acid is sourced from PubChem (CID 64662356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).