(1-ethoxyethylideneamino) 2-oxopent-3-enoate

C9H13NO4 — CID 72624007

IUPAC(1-ethoxyethylideneamino) 2-oxopent-3-enoate
SMILESCC=CC(=O)C(=O)ON=C(C)OCC
InChIInChI=1S/C9H13NO4/c1-4-6-8(11)9(12)14-10-7(3)13-5-2/h4,6H,5H2,1-3H3
InChIKeyBHMXWRQLZGDJLI-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.04
Rot. Bonds4

About (1-ethoxyethylideneamino) 2-oxopent-3-enoate

(1-ethoxyethylideneamino) 2-oxopent-3-enoate (PubChem CID 72624007) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (1-ethoxyethylideneamino) 2-oxopent-3-enoate.

Molecular Properties

Compound Name(1-ethoxyethylideneamino) 2-oxopent-3-enoate
PubChem CID72624007
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(1-ethoxyethylideneamino) 2-oxopent-3-enoate
SMILESCC=CC(=O)C(=O)ON=C(C)OCC
InChIInChI=1S/C9H13NO4/c1-4-6-8(11)9(12)14-10-7(3)13-5-2/h4,6H,5H2,1-3H3
InChIKeyBHMXWRQLZGDJLI-UHFFFAOYSA-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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-but-2-enoate;methanamine
CID 88817268
2-O-(diaminomethylideneamino) 1-O-ethyl oxalate
CID 57134216
ethyl N-acetylethanimidate
CID 10011919
ethyl (E)-2-[(E)-prop-1-enyl]pent-2-enoate
CID 46873133
ethyl (E)-but-2-enoate;methyl 2-methylprop-2-enoate
CID 18785000
ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate
CID 143409146
ethyl N-(3-oxopropoxy)ethanimidate
CID 71374207
(E)-but-2-enamide;ethane
CID 145356551
(Z)-but-2-enamide;(E)-but-2-enamide;methane
CID 163931576
ethyl (NZ,1E)-N-(1-ethoxyethylidene)ethanehydrazonate
CID 13199093
ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate
CID 90908970
ethyl carbamate;bis(2-methylprop-1-ene)
CID 159122273

Frequently Asked Questions

What is the IUPAC name of (1-ethoxyethylideneamino) 2-oxopent-3-enoate?
The IUPAC name of (1-ethoxyethylideneamino) 2-oxopent-3-enoate (CID 72624007) is (1-ethoxyethylideneamino) 2-oxopent-3-enoate.
What is the SMILES notation for (1-ethoxyethylideneamino) 2-oxopent-3-enoate?
The canonical SMILES for (1-ethoxyethylideneamino) 2-oxopent-3-enoate is CC=CC(=O)C(=O)ON=C(C)OCC.
What is the InChIKey of (1-ethoxyethylideneamino) 2-oxopent-3-enoate?
The InChIKey is BHMXWRQLZGDJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-4-6-8(11)9(12)14-10-7(3)13-5-2/h4,6H,5H2,1-3H3.
What are the key properties of (1-ethoxyethylideneamino) 2-oxopent-3-enoate?
(1-ethoxyethylideneamino) 2-oxopent-3-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 (1-ethoxyethylideneamino) 2-oxopent-3-enoate is sourced from PubChem (CID 72624007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).