5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid

C13H12O5 — CID 87706948

IUPAC5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid
SMILESC=C(CCC(=O)Oc1cccc(C=O)c1)C(=O)O
InChIInChI=1S/C13H12O5/c1-9(13(16)17)5-6-12(15)18-11-4-2-3-10(7-11)8-14/h2-4,7-8H,1,5-6H2,(H,16,17)
InChIKeyYNQWUHVDNNCFCM-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.83
Rot. Bonds6

About 5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid

5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid (PubChem CID 87706948) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid
PubChem CID87706948
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid
SMILESC=C(CCC(=O)Oc1cccc(C=O)c1)C(=O)O
InChIInChI=1S/C13H12O5/c1-9(13(16)17)5-6-12(15)18-11-4-2-3-10(7-11)8-14/h2-4,7-8H,1,5-6H2,(H,16,17)
InChIKeyYNQWUHVDNNCFCM-UHFFFAOYSA-N
XLogP1.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-formylphenyl) 3-chloropropanoate
CID 87706674
(3-formylphenyl) 5-hydroxypentanoate
CID 87707014
(3-formylphenyl) 2-methoxyacetate
CID 39199878
bis(3-formylphenyl) oxalate
CID 10968521
(3-formylphenyl) 2-(4-fluorophenyl)acetate
CID 39199738
4-(4-formylphenoxy)-4-oxobutanoic acid
CID 71362683
6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid
CID 91267434
2-[(3-butanoyloxyphenyl)methylidene]butanoic acid
CID 54201876
(3-formylphenyl) N,N-diethylcarbamate
CID 46832010
(3-formylphenyl) 2-(4-ethylphenoxy)acetate
CID 39199857
butanoic acid;3-methoxybenzaldehyde
CID 143463014
2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid
CID 122422891

Frequently Asked Questions

What is the IUPAC name of 5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid?
The IUPAC name of 5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid (CID 87706948) is 5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid?
The canonical SMILES for 5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid is C=C(CCC(=O)Oc1cccc(C=O)c1)C(=O)O.
What is the InChIKey of 5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid?
The InChIKey is YNQWUHVDNNCFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-9(13(16)17)5-6-12(15)18-11-4-2-3-10(7-11)8-14/h2-4,7-8H,1,5-6H2,(H,16,17).
What are the key properties of 5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid?
5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid has a molecular weight of 248.23 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid is sourced from PubChem (CID 87706948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).