2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid

C16H29NO6 — CID 155483658

IUPAC2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid
SMILESCCN(CC)CCOC(=O)C(C)(C)C(C(=O)O)C(C)OC(C)=O
InChIInChI=1S/C16H29NO6/c1-7-17(8-2)9-10-22-15(21)16(5,6)13(14(19)20)11(3)23-12(4)18/h11,13H,7-10H2,1-6H3,(H,19,20)
InChIKeyUTUKYGNGUYGURO-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.55
Rot. Bonds10

About 2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid

2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 155483658) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid
PubChem CID155483658
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid
SMILESCCN(CC)CCOC(=O)C(C)(C)C(C(=O)O)C(C)OC(C)=O
InChIInChI=1S/C16H29NO6/c1-7-17(8-2)9-10-22-15(21)16(5,6)13(14(19)20)11(3)23-12(4)18/h11,13H,7-10H2,1-6H3,(H,19,20)
InChIKeyUTUKYGNGUYGURO-UHFFFAOYSA-N
XLogP1.55
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid (CID 155483658) is 2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid is CCN(CC)CCOC(=O)C(C)(C)C(C(=O)O)C(C)OC(C)=O.
What is the InChIKey of 2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid?
The InChIKey is UTUKYGNGUYGURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6/c1-7-17(8-2)9-10-22-15(21)16(5,6)13(14(19)20)11(3)23-12(4)18/h11,13H,7-10H2,1-6H3,(H,19,20).
What are the key properties of 2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid?
2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 331.41 g/mol, XLogP of 1.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyloxyethyl)-4-[2-(diethylamino)ethoxy]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 155483658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).