N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide

C12H19NO3 — CID 139892331

IUPACN-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide
SMILESC=C(C)C(=O)NC(=O)C=CCOCC(C)C
InChIInChI=1S/C12H19NO3/c1-9(2)8-16-7-5-6-11(14)13-12(15)10(3)4/h5-6,9H,3,7-8H2,1-2,4H3,(H,13,14,15)
InChIKeyAVDBUQDGJZLKTI-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.43
Rot. Bonds6

About N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide

N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide (PubChem CID 139892331) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide.

Molecular Properties

Compound NameN-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide
PubChem CID139892331
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC NameN-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide
SMILESC=C(C)C(=O)NC(=O)C=CCOCC(C)C
InChIInChI=1S/C12H19NO3/c1-9(2)8-16-7-5-6-11(14)13-12(15)10(3)4/h5-6,9H,3,7-8H2,1-2,4H3,(H,13,14,15)
InChIKeyAVDBUQDGJZLKTI-UHFFFAOYSA-N
XLogP1.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide?
The IUPAC name of N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide (CID 139892331) is N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide.
What is the SMILES notation for N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide?
The canonical SMILES for N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide is C=C(C)C(=O)NC(=O)C=CCOCC(C)C.
What is the InChIKey of N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide?
The InChIKey is AVDBUQDGJZLKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(2)8-16-7-5-6-11(14)13-12(15)10(3)4/h5-6,9H,3,7-8H2,1-2,4H3,(H,13,14,15).
What are the key properties of N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide?
N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide has a molecular weight of 225.29 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide is sourced from PubChem (CID 139892331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).