4-(4-formylphenoxy)-4-oxobutanoic acid

C11H10O5 — CID 71362683

IUPAC4-(4-formylphenoxy)-4-oxobutanoic acid
SMILESO=Cc1ccc(OC(=O)CCC(=O)O)cc1
InChIInChI=1S/C11H10O5/c12-7-8-1-3-9(4-2-8)16-11(15)6-5-10(13)14/h1-4,7H,5-6H2,(H,13,14)
InChIKeyNTAILTVKNLPYBU-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.27
Rot. Bonds5

About 4-(4-formylphenoxy)-4-oxobutanoic acid

4-(4-formylphenoxy)-4-oxobutanoic acid (PubChem CID 71362683) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 4-(4-formylphenoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-formylphenoxy)-4-oxobutanoic acid
PubChem CID71362683
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name4-(4-formylphenoxy)-4-oxobutanoic acid
SMILESO=Cc1ccc(OC(=O)CCC(=O)O)cc1
InChIInChI=1S/C11H10O5/c12-7-8-1-3-9(4-2-8)16-11(15)6-5-10(13)14/h1-4,7H,5-6H2,(H,13,14)
InChIKeyNTAILTVKNLPYBU-UHFFFAOYSA-N
XLogP1.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-formylphenyl) 4-bromobutanoate
CID 162787582
(4-formylphenyl) hexanoate
CID 3084911
4-(3-carboxypropanoyloxy)benzoic acid
CID 71361124
4-(4-carbamoylphenoxy)-4-oxobutanoic acid
CID 141195001
4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid
CID 141386964
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426
4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 54387811
4-oxo-4-pyridin-4-yloxybutanoic acid
CID 150022305
(4-formylphenyl) 2-cyanoacetate
CID 71409107
7-(4-formylphenoxy)heptanoic acid
CID 169448959
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
(4-formylphenyl) 2-(4-methoxyphenyl)acetate
CID 39199740

Frequently Asked Questions

What is the IUPAC name of 4-(4-formylphenoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(4-formylphenoxy)-4-oxobutanoic acid (CID 71362683) is 4-(4-formylphenoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-formylphenoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-formylphenoxy)-4-oxobutanoic acid is O=Cc1ccc(OC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-(4-formylphenoxy)-4-oxobutanoic acid?
The InChIKey is NTAILTVKNLPYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c12-7-8-1-3-9(4-2-8)16-11(15)6-5-10(13)14/h1-4,7H,5-6H2,(H,13,14).
What are the key properties of 4-(4-formylphenoxy)-4-oxobutanoic acid?
4-(4-formylphenoxy)-4-oxobutanoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formylphenoxy)-4-oxobutanoic acid is sourced from PubChem (CID 71362683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).