3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one

C9H16O4 — CID 106468906

IUPAC3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one
SMILESO=C1CCOCC1CCOCCO
InChIInChI=1S/C9H16O4/c10-3-6-12-4-1-8-7-13-5-2-9(8)11/h8,10H,1-7H2
InChIKeyJRQCEQREMONQQV-UHFFFAOYSA-N
MW188.22 g/mol
LogP-0.01
Rot. Bonds5

About 3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one

3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one (PubChem CID 106468906) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one.

Molecular Properties

Compound Name3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one
PubChem CID106468906
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one
SMILESO=C1CCOCC1CCOCCO
InChIInChI=1S/C9H16O4/c10-3-6-12-4-1-8-7-13-5-2-9(8)11/h8,10H,1-7H2
InChIKeyJRQCEQREMONQQV-UHFFFAOYSA-N
XLogP-0.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylbut-3-enyl)oxan-4-one
CID 106468752
3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one
CID 103058008
3-(2,3-dihydroxypropyl)oxan-4-one
CID 106468875
3-(2-propylsulfonylethyl)oxan-4-one
CID 106727100
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]oxan-4-one
CID 107228846
2-[2-(oxiran-2-yl)ethoxy]ethanol
CID 20723947
3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]oxan-4-one
CID 103057834
3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one
CID 103058171
3-(3,3,3-trifluoro-2-hydroxypropyl)oxan-4-one
CID 106468652
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103058077
2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]cyclopentan-1-one
CID 104563945

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one?
The IUPAC name of 3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one (CID 106468906) is 3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one.
What is the SMILES notation for 3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one?
The canonical SMILES for 3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one is O=C1CCOCC1CCOCCO.
What is the InChIKey of 3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one?
The InChIKey is JRQCEQREMONQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c10-3-6-12-4-1-8-7-13-5-2-9(8)11/h8,10H,1-7H2.
What are the key properties of 3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one?
3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one has a molecular weight of 188.22 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one is sourced from PubChem (CID 106468906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).