4-(3-formylphenoxy)oxane-4-carboxylic acid

C13H14O5 — CID 87405830

IUPAC4-(3-formylphenoxy)oxane-4-carboxylic acid
SMILESO=Cc1cccc(OC2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C13H14O5/c14-9-10-2-1-3-11(8-10)18-13(12(15)16)4-6-17-7-5-13/h1-3,8-9H,4-7H2,(H,15,16)
InChIKeyRJFXKNNVUSLYPI-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.51
Rot. Bonds4

About 4-(3-formylphenoxy)oxane-4-carboxylic acid

4-(3-formylphenoxy)oxane-4-carboxylic acid (PubChem CID 87405830) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-(3-formylphenoxy)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-formylphenoxy)oxane-4-carboxylic acid
PubChem CID87405830
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name4-(3-formylphenoxy)oxane-4-carboxylic acid
SMILESO=Cc1cccc(OC2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C13H14O5/c14-9-10-2-1-3-11(8-10)18-13(12(15)16)4-6-17-7-5-13/h1-3,8-9H,4-7H2,(H,15,16)
InChIKeyRJFXKNNVUSLYPI-UHFFFAOYSA-N
XLogP1.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.51
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

1-(3-methylphenoxy)cyclopropane-1-carboxylic acid
CID 83920700
bis(3-formylphenyl) oxalate
CID 10968521
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
3-(oxetan-3-yloxy)benzaldehyde
CID 83482101
3-(3-methylphenoxy)thiolane-3-carboxylic acid
CID 82236589
4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid
CID 56907901
(3-formylphenyl) 1-ethylcyclobutane-1-carboxylate
CID 87316122
1-(2-chloro-4-formylphenoxy)cyclohexane-1-carboxylic acid
CID 87406693
(3-formylphenyl) formate
CID 58195323
4-[4-bromo-3-(cyclopentyloxymethyl)phenoxy]oxane-4-carboxylic acid
CID 169291996
3-(fluoromethoxy)benzaldehyde
CID 22718686
4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid
CID 116821117

Frequently Asked Questions

What is the IUPAC name of 4-(3-formylphenoxy)oxane-4-carboxylic acid?
The IUPAC name of 4-(3-formylphenoxy)oxane-4-carboxylic acid (CID 87405830) is 4-(3-formylphenoxy)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-formylphenoxy)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3-formylphenoxy)oxane-4-carboxylic acid is O=Cc1cccc(OC2(C(=O)O)CCOCC2)c1.
What is the InChIKey of 4-(3-formylphenoxy)oxane-4-carboxylic acid?
The InChIKey is RJFXKNNVUSLYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c14-9-10-2-1-3-11(8-10)18-13(12(15)16)4-6-17-7-5-13/h1-3,8-9H,4-7H2,(H,15,16).
What are the key properties of 4-(3-formylphenoxy)oxane-4-carboxylic acid?
4-(3-formylphenoxy)oxane-4-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formylphenoxy)oxane-4-carboxylic acid is sourced from PubChem (CID 87405830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).