4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid

C14H19NO4 — CID 70509672

IUPAC4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid
SMILESCCOC(CC(=O)O)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C14H19NO4/c1-4-19-11(8-12(16)17)14(18)15-13-9(2)6-5-7-10(13)3/h5-7,11H,4,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyWRRBBRFVDCQSOI-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.12
Rot. Bonds6

About 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid

4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid (PubChem CID 70509672) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid
PubChem CID70509672
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid
SMILESCCOC(CC(=O)O)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C14H19NO4/c1-4-19-11(8-12(16)17)14(18)15-13-9(2)6-5-7-10(13)3/h5-7,11H,4,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyWRRBBRFVDCQSOI-UHFFFAOYSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid?
The IUPAC name of 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid (CID 70509672) is 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid is CCOC(CC(=O)O)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid?
The InChIKey is WRRBBRFVDCQSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-19-11(8-12(16)17)14(18)15-13-9(2)6-5-7-10(13)3/h5-7,11H,4,8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid?
4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 70509672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).