ethyl 3-(ethylideneamino)oxypropanoate

C7H13NO3 — CID 157376697

IUPACethyl 3-(ethylideneamino)oxypropanoate
SMILESCC=NOCCC(=O)OCC
InChIInChI=1S/C7H13NO3/c1-3-8-11-6-5-7(9)10-4-2/h3H,4-6H2,1-2H3
InChIKeyBKKFDOSJVZPJCS-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.96
Rot. Bonds5

About ethyl 3-(ethylideneamino)oxypropanoate

ethyl 3-(ethylideneamino)oxypropanoate (PubChem CID 157376697) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is ethyl 3-(ethylideneamino)oxypropanoate.

Molecular Properties

Compound Nameethyl 3-(ethylideneamino)oxypropanoate
PubChem CID157376697
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Nameethyl 3-(ethylideneamino)oxypropanoate
SMILESCC=NOCCC(=O)OCC
InChIInChI=1S/C7H13NO3/c1-3-8-11-6-5-7(9)10-4-2/h3H,4-6H2,1-2H3
InChIKeyBKKFDOSJVZPJCS-UHFFFAOYSA-N
XLogP0.96
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 3-(ethylideneamino)oxypropanoate?
The IUPAC name of ethyl 3-(ethylideneamino)oxypropanoate (CID 157376697) is ethyl 3-(ethylideneamino)oxypropanoate.
What is the SMILES notation for ethyl 3-(ethylideneamino)oxypropanoate?
The canonical SMILES for ethyl 3-(ethylideneamino)oxypropanoate is CC=NOCCC(=O)OCC.
What is the InChIKey of ethyl 3-(ethylideneamino)oxypropanoate?
The InChIKey is BKKFDOSJVZPJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-8-11-6-5-7(9)10-4-2/h3H,4-6H2,1-2H3.
What are the key properties of ethyl 3-(ethylideneamino)oxypropanoate?
ethyl 3-(ethylideneamino)oxypropanoate has a molecular weight of 159.19 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(ethylideneamino)oxypropanoate is sourced from PubChem (CID 157376697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).