4-(4-ethoxyphenyl)-4-oxobutanoic acid

C12H14O4 — CID 725709

IUPAC4-(4-ethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyHXMFVOXVXQBEEJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.13
Rot. Bonds6

About 4-(4-ethoxyphenyl)-4-oxobutanoic acid

4-(4-ethoxyphenyl)-4-oxobutanoic acid (PubChem CID 725709) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-4-oxobutanoic acid
PubChem CID725709
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-(4-ethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyHXMFVOXVXQBEEJ-UHFFFAOYSA-N
XLogP2.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxyphenyl)-4-oxobutanoic acid (CID 725709) is 4-(4-ethoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxyphenyl)-4-oxobutanoic acid is CCOc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The InChIKey is HXMFVOXVXQBEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 4-(4-ethoxyphenyl)-4-oxobutanoic acid?
4-(4-ethoxyphenyl)-4-oxobutanoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 725709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).