3-ethoxyoxan-4-one

C7H12O3 — CID 23533599

IUPAC3-ethoxyoxan-4-one
SMILESCCOC1COCCC1=O
InChIInChI=1S/C7H12O3/c1-2-10-7-5-9-4-3-6(7)8/h7H,2-5H2,1H3
InChIKeyOURNLDAKYMUHDM-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.38
Rot. Bonds2

About 3-ethoxyoxan-4-one

3-ethoxyoxan-4-one (PubChem CID 23533599) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-ethoxyoxan-4-one.

Molecular Properties

Compound Name3-ethoxyoxan-4-one
PubChem CID23533599
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-ethoxyoxan-4-one
SMILESCCOC1COCCC1=O
InChIInChI=1S/C7H12O3/c1-2-10-7-5-9-4-3-6(7)8/h7H,2-5H2,1H3
InChIKeyOURNLDAKYMUHDM-UHFFFAOYSA-N
XLogP0.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxyoxan-4-one?
The IUPAC name of 3-ethoxyoxan-4-one (CID 23533599) is 3-ethoxyoxan-4-one.
What is the SMILES notation for 3-ethoxyoxan-4-one?
The canonical SMILES for 3-ethoxyoxan-4-one is CCOC1COCCC1=O.
What is the InChIKey of 3-ethoxyoxan-4-one?
The InChIKey is OURNLDAKYMUHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-2-10-7-5-9-4-3-6(7)8/h7H,2-5H2,1H3.
What are the key properties of 3-ethoxyoxan-4-one?
3-ethoxyoxan-4-one has a molecular weight of 144.17 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxyoxan-4-one is sourced from PubChem (CID 23533599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).