(E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide

C16H19NO3 — CID 13246247

IUPAC(E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide
SMILESC/C=C/C(=O)N(c1c(C)cccc1C)C1CCOC1=O
InChIInChI=1S/C16H19NO3/c1-4-6-14(18)17(13-9-10-20-16(13)19)15-11(2)7-5-8-12(15)3/h4-8,13H,9-10H2,1-3H3/b6-4+
InChIKeyXHZCXMZMIZXUDX-GQCTYLIASA-N
MW273.33 g/mol
LogP2.53
Rot. Bonds3

About (E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide

(E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide (PubChem CID 13246247) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide
PubChem CID13246247
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide
SMILESC/C=C/C(=O)N(c1c(C)cccc1C)C1CCOC1=O
InChIInChI=1S/C16H19NO3/c1-4-6-14(18)17(13-9-10-20-16(13)19)15-11(2)7-5-8-12(15)3/h4-8,13H,9-10H2,1-3H3/b6-4+
InChIKeyXHZCXMZMIZXUDX-GQCTYLIASA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide?
The IUPAC name of (E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide (CID 13246247) is (E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide.
What is the SMILES notation for (E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide?
The canonical SMILES for (E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide is C/C=C/C(=O)N(c1c(C)cccc1C)C1CCOC1=O.
What is the InChIKey of (E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide?
The InChIKey is XHZCXMZMIZXUDX-GQCTYLIASA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-6-14(18)17(13-9-10-20-16(13)19)15-11(2)7-5-8-12(15)3/h4-8,13H,9-10H2,1-3H3/b6-4+.
What are the key properties of (E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide?
(E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide has a molecular weight of 273.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide is sourced from PubChem (CID 13246247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).