(E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide

C12H21NO3 — CID 167408477

IUPAC(E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide
SMILESCC(C)OCCNC(=O)/C=C/C(=O)C(C)C
InChIInChI=1S/C12H21NO3/c1-9(2)11(14)5-6-12(15)13-7-8-16-10(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,13,15)/b6-5+
InChIKeyZSMIUIBPPVUIJP-AATRIKPKSA-N
MW227.30 g/mol
LogP1.31
Rot. Bonds7

About (E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide

(E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide (PubChem CID 167408477) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide.

Molecular Properties

Compound Name(E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide
PubChem CID167408477
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide
SMILESCC(C)OCCNC(=O)/C=C/C(=O)C(C)C
InChIInChI=1S/C12H21NO3/c1-9(2)11(14)5-6-12(15)13-7-8-16-10(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,13,15)/b6-5+
InChIKeyZSMIUIBPPVUIJP-AATRIKPKSA-N
XLogP1.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.31
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 (E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide?
The IUPAC name of (E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide (CID 167408477) is (E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide.
What is the SMILES notation for (E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide?
The canonical SMILES for (E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide is CC(C)OCCNC(=O)/C=C/C(=O)C(C)C.
What is the InChIKey of (E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide?
The InChIKey is ZSMIUIBPPVUIJP-AATRIKPKSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)11(14)5-6-12(15)13-7-8-16-10(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,13,15)/b6-5+.
What are the key properties of (E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide?
(E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide has a molecular weight of 227.30 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide is sourced from PubChem (CID 167408477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).