[(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate

C10H14N2O5 — CID 173378652

IUPAC[(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate
SMILESCCC(=O)C(=NOC(C)=O)C(C)=NOC(C)=O
InChIInChI=1S/C10H14N2O5/c1-5-9(15)10(12-17-8(4)14)6(2)11-16-7(3)13/h5H2,1-4H3
InChIKeyZWZMOBYUOKRXJB-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.82
Rot. Bonds5

About [(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate

[(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate (PubChem CID 173378652) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is [(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate.

Molecular Properties

Compound Name[(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate
PubChem CID173378652
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name[(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate
SMILESCCC(=O)C(=NOC(C)=O)C(C)=NOC(C)=O
InChIInChI=1S/C10H14N2O5/c1-5-9(15)10(12-17-8(4)14)6(2)11-16-7(3)13/h5H2,1-4H3
InChIKeyZWZMOBYUOKRXJB-UHFFFAOYSA-N
XLogP0.82
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

[(E)-3,4-dioxohexan-2-ylideneamino] acetate
CID 88531746
[(Z)-3-oxobutan-2-ylideneamino] acetate
CID 5385838
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
(1-ethoxypropylideneamino) acetate
CID 157010726
[(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate
CID 162411014
[(E)-nonan-2-ylideneamino] acetate
CID 87079098
(2,4-dimethylpentan-3-ylideneamino) acetate
CID 129117701
[(E)-[2-(hydroxyamino)-2-methylpentan-3-ylidene]amino] acetate
CID 55250781
CID 162314144
CID 162314144
(4-methylpentan-2-ylideneamino) acetate
CID 59413828
4-ethyl-5-methylhex-4-en-3-one
CID 130026658
[(E)-3-oxobutan-2-ylideneamino] propanimidate
CID 11763670

Frequently Asked Questions

What is the IUPAC name of [(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate?
The IUPAC name of [(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate (CID 173378652) is [(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate.
What is the SMILES notation for [(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate?
The canonical SMILES for [(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate is CCC(=O)C(=NOC(C)=O)C(C)=NOC(C)=O.
What is the InChIKey of [(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate?
The InChIKey is ZWZMOBYUOKRXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-5-9(15)10(12-17-8(4)14)6(2)11-16-7(3)13/h5H2,1-4H3.
What are the key properties of [(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate?
[(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate has a molecular weight of 242.23 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate is sourced from PubChem (CID 173378652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).