2-(hydroxymethylidene)-4,4-dimethoxybutanamide

C7H13NO4 — CID 142475817

IUPAC2-(hydroxymethylidene)-4,4-dimethoxybutanamide
SMILESCOC(CC(=CO)C(N)=O)OC
InChIInChI=1S/C7H13NO4/c1-11-6(12-2)3-5(4-9)7(8)10/h4,6,9H,3H2,1-2H3,(H2,8,10)
InChIKeyDZKHWOIVXNMDIR-UHFFFAOYSA-N
MW175.18 g/mol
LogP-0.08
Rot. Bonds5

About 2-(hydroxymethylidene)-4,4-dimethoxybutanamide

2-(hydroxymethylidene)-4,4-dimethoxybutanamide (PubChem CID 142475817) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 2-(hydroxymethylidene)-4,4-dimethoxybutanamide.

Molecular Properties

Compound Name2-(hydroxymethylidene)-4,4-dimethoxybutanamide
PubChem CID142475817
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name2-(hydroxymethylidene)-4,4-dimethoxybutanamide
SMILESCOC(CC(=CO)C(N)=O)OC
InChIInChI=1S/C7H13NO4/c1-11-6(12-2)3-5(4-9)7(8)10/h4,6,9H,3H2,1-2H3,(H2,8,10)
InChIKeyDZKHWOIVXNMDIR-UHFFFAOYSA-N
XLogP-0.08
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylidene)-4,4-dimethoxybutanamide?
The IUPAC name of 2-(hydroxymethylidene)-4,4-dimethoxybutanamide (CID 142475817) is 2-(hydroxymethylidene)-4,4-dimethoxybutanamide.
What is the SMILES notation for 2-(hydroxymethylidene)-4,4-dimethoxybutanamide?
The canonical SMILES for 2-(hydroxymethylidene)-4,4-dimethoxybutanamide is COC(CC(=CO)C(N)=O)OC.
What is the InChIKey of 2-(hydroxymethylidene)-4,4-dimethoxybutanamide?
The InChIKey is DZKHWOIVXNMDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-11-6(12-2)3-5(4-9)7(8)10/h4,6,9H,3H2,1-2H3,(H2,8,10).
What are the key properties of 2-(hydroxymethylidene)-4,4-dimethoxybutanamide?
2-(hydroxymethylidene)-4,4-dimethoxybutanamide has a molecular weight of 175.18 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylidene)-4,4-dimethoxybutanamide is sourced from PubChem (CID 142475817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).