formyl 3-oxo-2-phenoxybutanoate

C11H10O5 — CID 87647967

IUPACformyl 3-oxo-2-phenoxybutanoate
SMILESCC(=O)C(Oc1ccccc1)C(=O)OC=O
InChIInChI=1S/C11H10O5/c1-8(13)10(11(14)15-7-12)16-9-5-3-2-4-6-9/h2-7,10H,1H3
InChIKeyCRGCFBJOMXJCBP-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.72
Rot. Bonds5

About formyl 3-oxo-2-phenoxybutanoate

formyl 3-oxo-2-phenoxybutanoate (PubChem CID 87647967) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is formyl 3-oxo-2-phenoxybutanoate.

Molecular Properties

Compound Nameformyl 3-oxo-2-phenoxybutanoate
PubChem CID87647967
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Nameformyl 3-oxo-2-phenoxybutanoate
SMILESCC(=O)C(Oc1ccccc1)C(=O)OC=O
InChIInChI=1S/C11H10O5/c1-8(13)10(11(14)15-7-12)16-9-5-3-2-4-6-9/h2-7,10H,1H3
InChIKeyCRGCFBJOMXJCBP-UHFFFAOYSA-N
XLogP0.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 3-oxo-2-phenoxybutanoate?
The IUPAC name of formyl 3-oxo-2-phenoxybutanoate (CID 87647967) is formyl 3-oxo-2-phenoxybutanoate.
What is the SMILES notation for formyl 3-oxo-2-phenoxybutanoate?
The canonical SMILES for formyl 3-oxo-2-phenoxybutanoate is CC(=O)C(Oc1ccccc1)C(=O)OC=O.
What is the InChIKey of formyl 3-oxo-2-phenoxybutanoate?
The InChIKey is CRGCFBJOMXJCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-8(13)10(11(14)15-7-12)16-9-5-3-2-4-6-9/h2-7,10H,1H3.
What are the key properties of formyl 3-oxo-2-phenoxybutanoate?
formyl 3-oxo-2-phenoxybutanoate has a molecular weight of 222.20 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 3-oxo-2-phenoxybutanoate is sourced from PubChem (CID 87647967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).