4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid

C15H18O6 — CID 102417452

IUPAC4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
SMILESCCOC(=O)C(C(=O)OCC)C(C(=O)O)c1ccccc1
InChIInChI=1S/C15H18O6/c1-3-20-14(18)12(15(19)21-4-2)11(13(16)17)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3,(H,16,17)
InChIKeyRHSLSRCCJLJUPA-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.60
Rot. Bonds7

About 4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid

4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid (PubChem CID 102417452) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
PubChem CID102417452
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
SMILESCCOC(=O)C(C(=O)OCC)C(C(=O)O)c1ccccc1
InChIInChI=1S/C15H18O6/c1-3-20-14(18)12(15(19)21-4-2)11(13(16)17)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3,(H,16,17)
InChIKeyRHSLSRCCJLJUPA-UHFFFAOYSA-N
XLogP1.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ibuprofen, (+-)-
CID 3672
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Ibuprofen, (-)-
CID 114864
Isoamyl phenylacetate
CID 7600
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Butyl phenylacetate
CID 31210
3-Hexenyl phenylacetate, (3Z)-
CID 5367698
2-Phenylbutyric Acid
CID 7012
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Citronellyl phenylacetate
CID 8767

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid (CID 102417452) is 4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid is CCOC(=O)C(C(=O)OCC)C(C(=O)O)c1ccccc1.
What is the InChIKey of 4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is RHSLSRCCJLJUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-3-20-14(18)12(15(19)21-4-2)11(13(16)17)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid?
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 294.30 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 102417452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).