[(E)-3-oxobutan-2-ylideneamino] propanoate

C7H11NO3 — CID 87077115

IUPAC[(E)-3-oxobutan-2-ylideneamino] propanoate
SMILESCCC(=O)O/N=C(\C)C(C)=O
InChIInChI=1S/C7H11NO3/c1-4-7(10)11-8-5(2)6(3)9/h4H2,1-3H3/b8-5+
InChIKeyJFFCVOSCPLKMLG-VMPITWQZSA-N
MW157.17 g/mol
LogP0.90
Rot. Bonds3

About [(E)-3-oxobutan-2-ylideneamino] propanoate

[(E)-3-oxobutan-2-ylideneamino] propanoate (PubChem CID 87077115) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is [(E)-3-oxobutan-2-ylideneamino] propanoate.

Molecular Properties

Compound Name[(E)-3-oxobutan-2-ylideneamino] propanoate
PubChem CID87077115
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name[(E)-3-oxobutan-2-ylideneamino] propanoate
SMILESCCC(=O)O/N=C(\C)C(C)=O
InChIInChI=1S/C7H11NO3/c1-4-7(10)11-8-5(2)6(3)9/h4H2,1-3H3/b8-5+
InChIKeyJFFCVOSCPLKMLG-VMPITWQZSA-N
XLogP0.90
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-oxobutan-2-ylideneamino] propanoate?
The IUPAC name of [(E)-3-oxobutan-2-ylideneamino] propanoate (CID 87077115) is [(E)-3-oxobutan-2-ylideneamino] propanoate.
What is the SMILES notation for [(E)-3-oxobutan-2-ylideneamino] propanoate?
The canonical SMILES for [(E)-3-oxobutan-2-ylideneamino] propanoate is CCC(=O)O/N=C(\C)C(C)=O.
What is the InChIKey of [(E)-3-oxobutan-2-ylideneamino] propanoate?
The InChIKey is JFFCVOSCPLKMLG-VMPITWQZSA-N. The full InChI is InChI=1S/C7H11NO3/c1-4-7(10)11-8-5(2)6(3)9/h4H2,1-3H3/b8-5+.
What are the key properties of [(E)-3-oxobutan-2-ylideneamino] propanoate?
[(E)-3-oxobutan-2-ylideneamino] propanoate has a molecular weight of 157.17 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-oxobutan-2-ylideneamino] propanoate is sourced from PubChem (CID 87077115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).