4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid

C13H25NO4 — CID 43529685

IUPAC4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid
SMILESCCOCCCNC(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C13H25NO4/c1-4-13(5-2,12(16)17)10-11(15)14-8-7-9-18-6-3/h4-10H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIVSYSWKSPBCWDD-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.81
Rot. Bonds10

About 4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid

4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid (PubChem CID 43529685) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid
PubChem CID43529685
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid
SMILESCCOCCCNC(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C13H25NO4/c1-4-13(5-2,12(16)17)10-11(15)14-8-7-9-18-6-3/h4-10H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIVSYSWKSPBCWDD-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid (CID 43529685) is 4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid is CCOCCCNC(=O)CC(CC)(CC)C(=O)O.
What is the InChIKey of 4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is IVSYSWKSPBCWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-13(5-2,12(16)17)10-11(15)14-8-7-9-18-6-3/h4-10H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid?
4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropylamino)-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 43529685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).