ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate

C12H20O5 — CID 106469759

IUPACethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate
SMILESCCOCCC1(C(=O)OCC)COCCC1=O
InChIInChI=1S/C12H20O5/c1-3-15-8-6-12(11(14)17-4-2)9-16-7-5-10(12)13/h3-9H2,1-2H3
InChIKeyNIEPEHPNLUOPLQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.95
Rot. Bonds6

About ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate

ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate (PubChem CID 106469759) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate
PubChem CID106469759
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate
SMILESCCOCCC1(C(=O)OCC)COCCC1=O
InChIInChI=1S/C12H20O5/c1-3-15-8-6-12(11(14)17-4-2)9-16-7-5-10(12)13/h3-9H2,1-2H3
InChIKeyNIEPEHPNLUOPLQ-UHFFFAOYSA-N
XLogP0.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate (CID 106469759) is ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate is CCOCCC1(C(=O)OCC)COCCC1=O.
What is the InChIKey of ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate?
The InChIKey is NIEPEHPNLUOPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-15-8-6-12(11(14)17-4-2)9-16-7-5-10(12)13/h3-9H2,1-2H3.
What are the key properties of ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate?
ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).