3-ethenylimino-1-ethoxypent-4-en-2-one

C9H13NO2 — CID 156744879

IUPAC3-ethenylimino-1-ethoxypent-4-en-2-one
SMILESC=C/N=C(\C=C)C(=O)COCC
InChIInChI=1S/C9H13NO2/c1-4-8(10-5-2)9(11)7-12-6-3/h4-5H,1-2,6-7H2,3H3/b10-8+
InChIKeySTIJZARHYVNUIY-CSKARUKUSA-N
MW167.21 g/mol
LogP1.36
Rot. Bonds6

About 3-ethenylimino-1-ethoxypent-4-en-2-one

3-ethenylimino-1-ethoxypent-4-en-2-one (PubChem CID 156744879) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-ethenylimino-1-ethoxypent-4-en-2-one.

Molecular Properties

Compound Name3-ethenylimino-1-ethoxypent-4-en-2-one
PubChem CID156744879
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-ethenylimino-1-ethoxypent-4-en-2-one
SMILESC=C/N=C(\C=C)C(=O)COCC
InChIInChI=1S/C9H13NO2/c1-4-8(10-5-2)9(11)7-12-6-3/h4-5H,1-2,6-7H2,3H3/b10-8+
InChIKeySTIJZARHYVNUIY-CSKARUKUSA-N
XLogP1.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenylimino-1-ethoxypent-4-en-2-one?
The IUPAC name of 3-ethenylimino-1-ethoxypent-4-en-2-one (CID 156744879) is 3-ethenylimino-1-ethoxypent-4-en-2-one.
What is the SMILES notation for 3-ethenylimino-1-ethoxypent-4-en-2-one?
The canonical SMILES for 3-ethenylimino-1-ethoxypent-4-en-2-one is C=C/N=C(\C=C)C(=O)COCC.
What is the InChIKey of 3-ethenylimino-1-ethoxypent-4-en-2-one?
The InChIKey is STIJZARHYVNUIY-CSKARUKUSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-8(10-5-2)9(11)7-12-6-3/h4-5H,1-2,6-7H2,3H3/b10-8+.
What are the key properties of 3-ethenylimino-1-ethoxypent-4-en-2-one?
3-ethenylimino-1-ethoxypent-4-en-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylimino-1-ethoxypent-4-en-2-one is sourced from PubChem (CID 156744879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).