(2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate

C14H14O6 — CID 19826269

IUPAC(2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate
SMILESCCc1ccc(OC(=O)C=O)c(CC)c1OC(=O)C=O
InChIInChI=1S/C14H14O6/c1-3-9-5-6-11(19-12(17)7-15)10(4-2)14(9)20-13(18)8-16/h5-8H,3-4H2,1-2H3
InChIKeyPIAWOIMGFRKSHJ-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.02
Rot. Bonds6

About (2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate

(2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate (PubChem CID 19826269) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is (2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate.

Molecular Properties

Compound Name(2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate
PubChem CID19826269
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name(2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate
SMILESCCc1ccc(OC(=O)C=O)c(CC)c1OC(=O)C=O
InChIInChI=1S/C14H14O6/c1-3-9-5-6-11(19-12(17)7-15)10(4-2)14(9)20-13(18)8-16/h5-8H,3-4H2,1-2H3
InChIKeyPIAWOIMGFRKSHJ-UHFFFAOYSA-N
XLogP1.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate?
The IUPAC name of (2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate (CID 19826269) is (2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate.
What is the SMILES notation for (2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate?
The canonical SMILES for (2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate is CCc1ccc(OC(=O)C=O)c(CC)c1OC(=O)C=O.
What is the InChIKey of (2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate?
The InChIKey is PIAWOIMGFRKSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-3-9-5-6-11(19-12(17)7-15)10(4-2)14(9)20-13(18)8-16/h5-8H,3-4H2,1-2H3.
What are the key properties of (2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate?
(2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate has a molecular weight of 278.26 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diethyl-3-oxaldehydoyloxyphenyl) 2-oxoacetate is sourced from PubChem (CID 19826269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).