ethyl 4-(oxan-4-yloxy)-3-oxobutanoate

C11H18O5 — CID 21253091

IUPACethyl 4-(oxan-4-yloxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COC1CCOCC1
InChIInChI=1S/C11H18O5/c1-2-15-11(13)7-9(12)8-16-10-3-5-14-6-4-10/h10H,2-8H2,1H3
InChIKeyHOMLKDINNJRKQY-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.70
Rot. Bonds6

About ethyl 4-(oxan-4-yloxy)-3-oxobutanoate

ethyl 4-(oxan-4-yloxy)-3-oxobutanoate (PubChem CID 21253091) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is ethyl 4-(oxan-4-yloxy)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(oxan-4-yloxy)-3-oxobutanoate
PubChem CID21253091
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Nameethyl 4-(oxan-4-yloxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COC1CCOCC1
InChIInChI=1S/C11H18O5/c1-2-15-11(13)7-9(12)8-16-10-3-5-14-6-4-10/h10H,2-8H2,1H3
InChIKeyHOMLKDINNJRKQY-UHFFFAOYSA-N
XLogP0.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(oxan-4-yloxy)-3-oxobutanoate?
The IUPAC name of ethyl 4-(oxan-4-yloxy)-3-oxobutanoate (CID 21253091) is ethyl 4-(oxan-4-yloxy)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(oxan-4-yloxy)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(oxan-4-yloxy)-3-oxobutanoate is CCOC(=O)CC(=O)COC1CCOCC1.
What is the InChIKey of ethyl 4-(oxan-4-yloxy)-3-oxobutanoate?
The InChIKey is HOMLKDINNJRKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-2-15-11(13)7-9(12)8-16-10-3-5-14-6-4-10/h10H,2-8H2,1H3.
What are the key properties of ethyl 4-(oxan-4-yloxy)-3-oxobutanoate?
ethyl 4-(oxan-4-yloxy)-3-oxobutanoate has a molecular weight of 230.26 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(oxan-4-yloxy)-3-oxobutanoate is sourced from PubChem (CID 21253091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).