ethyl (2E)-2-acetyloxyimino-3-oxobutanoate

C8H11NO5 — CID 5355495

IUPACethyl (2E)-2-acetyloxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N/OC(C)=O)C(C)=O
InChIInChI=1S/C8H11NO5/c1-4-13-8(12)7(5(2)10)9-14-6(3)11/h4H2,1-3H3/b9-7+
InChIKeyFBFXYOUNAYNZPN-VQHVLOKHSA-N
MW201.18 g/mol
LogP0.06
Rot. Bonds4

About ethyl (2E)-2-acetyloxyimino-3-oxobutanoate

ethyl (2E)-2-acetyloxyimino-3-oxobutanoate (PubChem CID 5355495) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is ethyl (2E)-2-acetyloxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-acetyloxyimino-3-oxobutanoate
PubChem CID5355495
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Nameethyl (2E)-2-acetyloxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N/OC(C)=O)C(C)=O
InChIInChI=1S/C8H11NO5/c1-4-13-8(12)7(5(2)10)9-14-6(3)11/h4H2,1-3H3/b9-7+
InChIKeyFBFXYOUNAYNZPN-VQHVLOKHSA-N
XLogP0.06
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

(1-ethoxypropylideneamino) acetate
CID 157010726
ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate
CID 54202379
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate
CID 14075610
diethyl 2-methyliminopropanedioate
CID 86205419
acetic acid;diethyl 2-hydroxyiminopropanedioate
CID 6400145
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate
CID 86742862
ethyl 2-oxopropanoate;nitrous acid
CID 174912891
ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate
CID 23315729

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-acetyloxyimino-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-acetyloxyimino-3-oxobutanoate (CID 5355495) is ethyl (2E)-2-acetyloxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-acetyloxyimino-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-acetyloxyimino-3-oxobutanoate is CCOC(=O)/C(=N/OC(C)=O)C(C)=O.
What is the InChIKey of ethyl (2E)-2-acetyloxyimino-3-oxobutanoate?
The InChIKey is FBFXYOUNAYNZPN-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H11NO5/c1-4-13-8(12)7(5(2)10)9-14-6(3)11/h4H2,1-3H3/b9-7+.
What are the key properties of ethyl (2E)-2-acetyloxyimino-3-oxobutanoate?
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate has a molecular weight of 201.18 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-acetyloxyimino-3-oxobutanoate is sourced from PubChem (CID 5355495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).