[(E)-4-oxohexan-3-ylideneamino] acetate

C8H13NO3 — CID 88531972

IUPAC[(E)-4-oxohexan-3-ylideneamino] acetate
SMILESCCC(=O)/C(CC)=N/OC(C)=O
InChIInChI=1S/C8H13NO3/c1-4-7(8(11)5-2)9-12-6(3)10/h4-5H2,1-3H3/b9-7+
InChIKeyJPWQCADUFSXMAC-VQHVLOKHSA-N
MW171.20 g/mol
LogP1.29
Rot. Bonds4

About [(E)-4-oxohexan-3-ylideneamino] acetate

[(E)-4-oxohexan-3-ylideneamino] acetate (PubChem CID 88531972) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is [(E)-4-oxohexan-3-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-4-oxohexan-3-ylideneamino] acetate
PubChem CID88531972
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name[(E)-4-oxohexan-3-ylideneamino] acetate
SMILESCCC(=O)/C(CC)=N/OC(C)=O
InChIInChI=1S/C8H13NO3/c1-4-7(8(11)5-2)9-12-6(3)10/h4-5H2,1-3H3/b9-7+
InChIKeyJPWQCADUFSXMAC-VQHVLOKHSA-N
XLogP1.29
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.29
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)-4-oxohexan-3-ylideneamino] acetate?
The IUPAC name of [(E)-4-oxohexan-3-ylideneamino] acetate (CID 88531972) is [(E)-4-oxohexan-3-ylideneamino] acetate.
What is the SMILES notation for [(E)-4-oxohexan-3-ylideneamino] acetate?
The canonical SMILES for [(E)-4-oxohexan-3-ylideneamino] acetate is CCC(=O)/C(CC)=N/OC(C)=O.
What is the InChIKey of [(E)-4-oxohexan-3-ylideneamino] acetate?
The InChIKey is JPWQCADUFSXMAC-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-7(8(11)5-2)9-12-6(3)10/h4-5H2,1-3H3/b9-7+.
What are the key properties of [(E)-4-oxohexan-3-ylideneamino] acetate?
[(E)-4-oxohexan-3-ylideneamino] acetate has a molecular weight of 171.20 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-oxohexan-3-ylideneamino] acetate is sourced from PubChem (CID 88531972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).