4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide

C7H13NO4 — CID 22624785

IUPAC4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide
SMILESCC(C(=O)NCO)=C(CO)CO
InChIInChI=1S/C7H13NO4/c1-5(6(2-9)3-10)7(12)8-4-11/h9-11H,2-4H2,1H3,(H,8,12)
InChIKeyTVWUJAQZWAGKIR-UHFFFAOYSA-N
MW175.18 g/mol
LogP-1.65
Rot. Bonds4

About 4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide

4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide (PubChem CID 22624785) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide.

Molecular Properties

Compound Name4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide
PubChem CID22624785
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide
SMILESCC(C(=O)NCO)=C(CO)CO
InChIInChI=1S/C7H13NO4/c1-5(6(2-9)3-10)7(12)8-4-11/h9-11H,2-4H2,1H3,(H,8,12)
InChIKeyTVWUJAQZWAGKIR-UHFFFAOYSA-N
XLogP-1.65
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide?
The IUPAC name of 4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide (CID 22624785) is 4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide.
What is the SMILES notation for 4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide?
The canonical SMILES for 4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide is CC(C(=O)NCO)=C(CO)CO.
What is the InChIKey of 4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide?
The InChIKey is TVWUJAQZWAGKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-5(6(2-9)3-10)7(12)8-4-11/h9-11H,2-4H2,1H3,(H,8,12).
What are the key properties of 4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide?
4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide has a molecular weight of 175.18 g/mol, XLogP of -1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N,3-bis(hydroxymethyl)-2-methylbut-2-enamide is sourced from PubChem (CID 22624785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).