ethyl 2-(methoxyamino)-4-oxohex-2-enoate

C9H15NO4 — CID 57300367

IUPACethyl 2-(methoxyamino)-4-oxohex-2-enoate
SMILESCCOC(=O)C(=CC(=O)CC)NOC
InChIInChI=1S/C9H15NO4/c1-4-7(11)6-8(10-13-3)9(12)14-5-2/h6,10H,4-5H2,1-3H3
InChIKeyMTOTUMMJNUQSSZ-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.56
Rot. Bonds6

About ethyl 2-(methoxyamino)-4-oxohex-2-enoate

ethyl 2-(methoxyamino)-4-oxohex-2-enoate (PubChem CID 57300367) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl 2-(methoxyamino)-4-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl 2-(methoxyamino)-4-oxohex-2-enoate
PubChem CID57300367
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl 2-(methoxyamino)-4-oxohex-2-enoate
SMILESCCOC(=O)C(=CC(=O)CC)NOC
InChIInChI=1S/C9H15NO4/c1-4-7(11)6-8(10-13-3)9(12)14-5-2/h6,10H,4-5H2,1-3H3
InChIKeyMTOTUMMJNUQSSZ-UHFFFAOYSA-N
XLogP0.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 2-(methoxyamino)-4-oxohex-2-enoate?
The IUPAC name of ethyl 2-(methoxyamino)-4-oxohex-2-enoate (CID 57300367) is ethyl 2-(methoxyamino)-4-oxohex-2-enoate.
What is the SMILES notation for ethyl 2-(methoxyamino)-4-oxohex-2-enoate?
The canonical SMILES for ethyl 2-(methoxyamino)-4-oxohex-2-enoate is CCOC(=O)C(=CC(=O)CC)NOC.
What is the InChIKey of ethyl 2-(methoxyamino)-4-oxohex-2-enoate?
The InChIKey is MTOTUMMJNUQSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-7(11)6-8(10-13-3)9(12)14-5-2/h6,10H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(methoxyamino)-4-oxohex-2-enoate?
ethyl 2-(methoxyamino)-4-oxohex-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methoxyamino)-4-oxohex-2-enoate is sourced from PubChem (CID 57300367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).