[(E)-butan-2-ylideneamino] acetate

C6H11NO2 — CID 87078924

IUPAC[(E)-butan-2-ylideneamino] acetate
SMILESCC/C(C)=N/OC(C)=O
InChIInChI=1S/C6H11NO2/c1-4-5(2)7-9-6(3)8/h4H2,1-3H3/b7-5+
InChIKeyVVHNDGQDMMORLK-FNORWQNLSA-N
MW129.16 g/mol
LogP1.34
Rot. Bonds2

About [(E)-butan-2-ylideneamino] acetate

[(E)-butan-2-ylideneamino] acetate (PubChem CID 87078924) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is [(E)-butan-2-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-butan-2-ylideneamino] acetate
PubChem CID87078924
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name[(E)-butan-2-ylideneamino] acetate
SMILESCC/C(C)=N/OC(C)=O
InChIInChI=1S/C6H11NO2/c1-4-5(2)7-9-6(3)8/h4H2,1-3H3/b7-5+
InChIKeyVVHNDGQDMMORLK-FNORWQNLSA-N
XLogP1.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-butan-2-ylideneamino] acetate?
The IUPAC name of [(E)-butan-2-ylideneamino] acetate (CID 87078924) is [(E)-butan-2-ylideneamino] acetate.
What is the SMILES notation for [(E)-butan-2-ylideneamino] acetate?
The canonical SMILES for [(E)-butan-2-ylideneamino] acetate is CC/C(C)=N/OC(C)=O.
What is the InChIKey of [(E)-butan-2-ylideneamino] acetate?
The InChIKey is VVHNDGQDMMORLK-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NO2/c1-4-5(2)7-9-6(3)8/h4H2,1-3H3/b7-5+.
What are the key properties of [(E)-butan-2-ylideneamino] acetate?
[(E)-butan-2-ylideneamino] acetate has a molecular weight of 129.16 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-butan-2-ylideneamino] acetate is sourced from PubChem (CID 87078924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).