(E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one

C13H21NO3 — CID 170209185

IUPAC(E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one
SMILESC=CCC(=O)CNCCOCC(=O)C/C=C/C
InChIInChI=1S/C13H21NO3/c1-3-5-7-13(16)11-17-9-8-14-10-12(15)6-4-2/h3-5,14H,2,6-11H2,1H3/b5-3+
InChIKeyGFOCAFNIKHZLGX-HWKANZROSA-N
MW239.31 g/mol
LogP1.27
Rot. Bonds11

About (E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one

(E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one (PubChem CID 170209185) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one.

Molecular Properties

Compound Name(E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one
PubChem CID170209185
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one
SMILESC=CCC(=O)CNCCOCC(=O)C/C=C/C
InChIInChI=1S/C13H21NO3/c1-3-5-7-13(16)11-17-9-8-14-10-12(15)6-4-2/h3-5,14H,2,6-11H2,1H3/b5-3+
InChIKeyGFOCAFNIKHZLGX-HWKANZROSA-N
XLogP1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one?
The IUPAC name of (E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one (CID 170209185) is (E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one.
What is the SMILES notation for (E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one?
The canonical SMILES for (E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one is C=CCC(=O)CNCCOCC(=O)C/C=C/C.
What is the InChIKey of (E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one?
The InChIKey is GFOCAFNIKHZLGX-HWKANZROSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-5-7-13(16)11-17-9-8-14-10-12(15)6-4-2/h3-5,14H,2,6-11H2,1H3/b5-3+.
What are the key properties of (E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one?
(E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one has a molecular weight of 239.31 g/mol, XLogP of 1.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one is sourced from PubChem (CID 170209185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).