N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide

C12H19NO3 — CID 123876095

IUPACN-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide
SMILESC=CCC(=O)NCCOCC(=O)/C=C/CC
InChIInChI=1S/C12H19NO3/c1-3-5-7-11(14)10-16-9-8-13-12(15)6-4-2/h4-5,7H,2-3,6,8-10H2,1H3,(H,13,15)/b7-5+
InChIKeyGLXAMJPVVJPXFX-FNORWQNLSA-N
MW225.29 g/mol
LogP1.23
Rot. Bonds9

About N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide

N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide (PubChem CID 123876095) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide.

Molecular Properties

Compound NameN-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide
PubChem CID123876095
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC NameN-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide
SMILESC=CCC(=O)NCCOCC(=O)/C=C/CC
InChIInChI=1S/C12H19NO3/c1-3-5-7-11(14)10-16-9-8-13-12(15)6-4-2/h4-5,7H,2-3,6,8-10H2,1H3,(H,13,15)/b7-5+
InChIKeyGLXAMJPVVJPXFX-FNORWQNLSA-N
XLogP1.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[2-[(Z)-2-oxohept-4-enoxy]ethoxy]ethyl]but-2-enamide
CID 58348969
(Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethoxy]ethyl]hex-3-enamide
CID 58348975
2-but-3-enoxy-N-ethylpropanamide
CID 89129102
3-butoxy-N-butyl-6-methyl-4-oxopyran-2-carboxamide
CID 89390543
N-[2-(2-oxobutoxy)ethyl]but-3-enamide
CID 123215100
(3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one
CID 123540232
(E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one
CID 123997976
(E)-4-methyl-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]pent-2-enamide
CID 138726684
(E)-4-methyl-N-[2-[2-[2-(2-oxobutoxy)ethoxy]ethoxy]ethyl]pent-2-enamide
CID 138726688
ethane;N-[(E)-pent-2-enyl]-2-propoxyacetamide
CID 154642916
(E)-N-(2-ethoxyethyl)-4-oxohept-2-enamide
CID 166975191
(2E)-5-methyl-4-oxo-N-(2-propoxyethyl)hexa-2,5-dienamide;molecular hydrogen
CID 167448169

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide?
The IUPAC name of N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide (CID 123876095) is N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide.
What is the SMILES notation for N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide?
The canonical SMILES for N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide is C=CCC(=O)NCCOCC(=O)/C=C/CC.
What is the InChIKey of N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide?
The InChIKey is GLXAMJPVVJPXFX-FNORWQNLSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-7-11(14)10-16-9-8-13-12(15)6-4-2/h4-5,7H,2-3,6,8-10H2,1H3,(H,13,15)/b7-5+.
What are the key properties of N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide?
N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide has a molecular weight of 225.29 g/mol, XLogP of 1.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide is sourced from PubChem (CID 123876095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).