N-(2,2-dimethoxyethyl)-3-oxobutanamide

C8H15NO4 — CID 61248277

IUPACN-(2,2-dimethoxyethyl)-3-oxobutanamide
SMILESCOC(CNC(=O)CC(C)=O)OC
InChIInChI=1S/C8H15NO4/c1-6(10)4-7(11)9-5-8(12-2)13-3/h8H,4-5H2,1-3H3,(H,9,11)
InChIKeyKAIIBYDCOIARHR-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.30
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-3-oxobutanamide

N-(2,2-dimethoxyethyl)-3-oxobutanamide (PubChem CID 61248277) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-3-oxobutanamide
PubChem CID61248277
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC NameN-(2,2-dimethoxyethyl)-3-oxobutanamide
SMILESCOC(CNC(=O)CC(C)=O)OC
InChIInChI=1S/C8H15NO4/c1-6(10)4-7(11)9-5-8(12-2)13-3/h8H,4-5H2,1-3H3,(H,9,11)
InChIKeyKAIIBYDCOIARHR-UHFFFAOYSA-N
XLogP-0.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-3-oxobutanamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-3-oxobutanamide (CID 61248277) is N-(2,2-dimethoxyethyl)-3-oxobutanamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-3-oxobutanamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-3-oxobutanamide is COC(CNC(=O)CC(C)=O)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-3-oxobutanamide?
The InChIKey is KAIIBYDCOIARHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-6(10)4-7(11)9-5-8(12-2)13-3/h8H,4-5H2,1-3H3,(H,9,11).
What are the key properties of N-(2,2-dimethoxyethyl)-3-oxobutanamide?
N-(2,2-dimethoxyethyl)-3-oxobutanamide has a molecular weight of 189.21 g/mol, XLogP of -0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-3-oxobutanamide is sourced from PubChem (CID 61248277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).