5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid

C16H20O6 — CID 12729173

IUPAC5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid
SMILESCCOC(=O)C(CCC(=O)O)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H20O6/c1-3-21-14(19)16(11-10-13(17)18,15(20)22-4-2)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,17,18)
InChIKeyCCKPRGCCGYLWFC-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.92
Rot. Bonds8

About 5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid

5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid (PubChem CID 12729173) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid.

Molecular Properties

Compound Name5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid
PubChem CID12729173
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid
SMILESCCOC(=O)C(CCC(=O)O)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H20O6/c1-3-21-14(19)16(11-10-13(17)18,15(20)22-4-2)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,17,18)
InChIKeyCCKPRGCCGYLWFC-UHFFFAOYSA-N
XLogP1.92
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid?
The IUPAC name of 5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid (CID 12729173) is 5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid.
What is the SMILES notation for 5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid?
The canonical SMILES for 5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid is CCOC(=O)C(CCC(=O)O)(C(=O)OCC)c1ccccc1.
What is the InChIKey of 5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid?
The InChIKey is CCKPRGCCGYLWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-3-21-14(19)16(11-10-13(17)18,15(20)22-4-2)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,17,18).
What are the key properties of 5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid?
5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid has a molecular weight of 308.33 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-ethoxycarbonyl-5-oxo-4-phenylpentanoic acid is sourced from PubChem (CID 12729173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).