ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate

C8H13NO5 — CID 118355618

IUPACethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate
SMILESCCOOC(=O)/C(CC(C)=O)=N/OC
InChIInChI=1S/C8H13NO5/c1-4-13-14-8(11)7(9-12-3)5-6(2)10/h4-5H2,1-3H3/b9-7+
InChIKeyHXZFAPIXGPOKMQ-VQHVLOKHSA-N
MW203.19 g/mol
LogP0.46
Rot. Bonds6

About ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate

ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate (PubChem CID 118355618) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate.

Molecular Properties

Compound Nameethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate
PubChem CID118355618
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Nameethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate
SMILESCCOOC(=O)/C(CC(C)=O)=N/OC
InChIInChI=1S/C8H13NO5/c1-4-13-14-8(11)7(9-12-3)5-6(2)10/h4-5H2,1-3H3/b9-7+
InChIKeyHXZFAPIXGPOKMQ-VQHVLOKHSA-N
XLogP0.46
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-methoxyiminohexane-2,5-dione
CID 59870699
ethyl 2-methoxyimino-5,5-dimethyl-4-oxohexanoate
CID 76750210
dimethyl (2E)-2-methoxyiminobutanedioate
CID 5365394
ethyl 2-methoxyimino-5-methyl-4-oxohexanoate
CID 86632548
ethyl 2-iodoimino-4-oxopentanoate
CID 163539508
ethyl (2Z,4Z)-2,4-bis(methoxyimino)octanoate
CID 19783213
(3Z)-3-methoxyiminooctane-2,5-dione
CID 58202322
dimethyl (2E)-2-methoxyiminopentanedioate
CID 5365354
ethyl 2-methoxyimino-4-oxobutanoate
CID 87332904
(E)-N-methoxybutan-2-imine;methyl acetate
CID 91150497
ethyl 2-methylhexa-2,3-dieneperoxoate
CID 174638758
methyl (2Z)-2-ethoxyiminobutanoate
CID 20717769

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate?
The IUPAC name of ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate (CID 118355618) is ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate.
What is the SMILES notation for ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate?
The canonical SMILES for ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate is CCOOC(=O)/C(CC(C)=O)=N/OC.
What is the InChIKey of ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate?
The InChIKey is HXZFAPIXGPOKMQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H13NO5/c1-4-13-14-8(11)7(9-12-3)5-6(2)10/h4-5H2,1-3H3/b9-7+.
What are the key properties of ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate?
ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate has a molecular weight of 203.19 g/mol, XLogP of 0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-methoxyimino-4-oxopentaneperoxoate is sourced from PubChem (CID 118355618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).