ethyl (E,4E)-4-acetyloxyiminopent-2-enoate

C9H13NO4 — CID 156787062

IUPACethyl (E,4E)-4-acetyloxyiminopent-2-enoate
SMILESCCOC(=O)/C=C/C(C)=N/OC(C)=O
InChIInChI=1S/C9H13NO4/c1-4-13-9(12)6-5-7(2)10-14-8(3)11/h5-6H,4H2,1-3H3/b6-5+,10-7+
InChIKeyRADLFVHWIMWHJZ-WEYXYWBQSA-N
MW199.21 g/mol
LogP1.04
Rot. Bonds4

About ethyl (E,4E)-4-acetyloxyiminopent-2-enoate

ethyl (E,4E)-4-acetyloxyiminopent-2-enoate (PubChem CID 156787062) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is ethyl (E,4E)-4-acetyloxyiminopent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4E)-4-acetyloxyiminopent-2-enoate
PubChem CID156787062
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nameethyl (E,4E)-4-acetyloxyiminopent-2-enoate
SMILESCCOC(=O)/C=C/C(C)=N/OC(C)=O
InChIInChI=1S/C9H13NO4/c1-4-13-9(12)6-5-7(2)10-14-8(3)11/h5-6H,4H2,1-3H3/b6-5+,10-7+
InChIKeyRADLFVHWIMWHJZ-WEYXYWBQSA-N
XLogP1.04
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 ethyl (E,4E)-4-acetyloxyiminopent-2-enoate?
The IUPAC name of ethyl (E,4E)-4-acetyloxyiminopent-2-enoate (CID 156787062) is ethyl (E,4E)-4-acetyloxyiminopent-2-enoate.
What is the SMILES notation for ethyl (E,4E)-4-acetyloxyiminopent-2-enoate?
The canonical SMILES for ethyl (E,4E)-4-acetyloxyiminopent-2-enoate is CCOC(=O)/C=C/C(C)=N/OC(C)=O.
What is the InChIKey of ethyl (E,4E)-4-acetyloxyiminopent-2-enoate?
The InChIKey is RADLFVHWIMWHJZ-WEYXYWBQSA-N. The full InChI is InChI=1S/C9H13NO4/c1-4-13-9(12)6-5-7(2)10-14-8(3)11/h5-6H,4H2,1-3H3/b6-5+,10-7+.
What are the key properties of ethyl (E,4E)-4-acetyloxyiminopent-2-enoate?
ethyl (E,4E)-4-acetyloxyiminopent-2-enoate has a molecular weight of 199.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4E)-4-acetyloxyiminopent-2-enoate is sourced from PubChem (CID 156787062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).