2-ethoxyethyl 3-ethoxy-3-iminopropanoate

C9H17NO4 — CID 59000262

IUPAC2-ethoxyethyl 3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OCCOCC)OCC
InChIInChI=1S/C9H17NO4/c1-3-12-5-6-14-9(11)7-8(10)13-4-2/h10H,3-7H2,1-2H3/b10-8-
InChIKeyFSKOECFFKIBOQS-NTMALXAHSA-N
MW203.24 g/mol
LogP0.97
Rot. Bonds7

About 2-ethoxyethyl 3-ethoxy-3-iminopropanoate

2-ethoxyethyl 3-ethoxy-3-iminopropanoate (PubChem CID 59000262) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-ethoxyethyl 3-ethoxy-3-iminopropanoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-ethoxy-3-iminopropanoate
PubChem CID59000262
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name2-ethoxyethyl 3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OCCOCC)OCC
InChIInChI=1S/C9H17NO4/c1-3-12-5-6-14-9(11)7-8(10)13-4-2/h10H,3-7H2,1-2H3/b10-8-
InChIKeyFSKOECFFKIBOQS-NTMALXAHSA-N
XLogP0.97
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-ethoxy-3-iminopropanoate?
The IUPAC name of 2-ethoxyethyl 3-ethoxy-3-iminopropanoate (CID 59000262) is 2-ethoxyethyl 3-ethoxy-3-iminopropanoate.
What is the SMILES notation for 2-ethoxyethyl 3-ethoxy-3-iminopropanoate?
The canonical SMILES for 2-ethoxyethyl 3-ethoxy-3-iminopropanoate is [H]/N=C(/CC(=O)OCCOCC)OCC.
What is the InChIKey of 2-ethoxyethyl 3-ethoxy-3-iminopropanoate?
The InChIKey is FSKOECFFKIBOQS-NTMALXAHSA-N. The full InChI is InChI=1S/C9H17NO4/c1-3-12-5-6-14-9(11)7-8(10)13-4-2/h10H,3-7H2,1-2H3/b10-8-.
What are the key properties of 2-ethoxyethyl 3-ethoxy-3-iminopropanoate?
2-ethoxyethyl 3-ethoxy-3-iminopropanoate has a molecular weight of 203.24 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-ethoxy-3-iminopropanoate is sourced from PubChem (CID 59000262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).