3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one

C12H23NO3 — CID 103058008

IUPAC3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one
SMILESCCOCCN(CC)CC1COCCC1=O
InChIInChI=1S/C12H23NO3/c1-3-13(6-8-15-4-2)9-11-10-16-7-5-12(11)14/h11H,3-10H2,1-2H3
InChIKeyBFFLXYBTUVINED-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.95
Rot. Bonds7

About 3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one

3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one (PubChem CID 103058008) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one
PubChem CID103058008
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one
SMILESCCOCCN(CC)CC1COCCC1=O
InChIInChI=1S/C12H23NO3/c1-3-13(6-8-15-4-2)9-11-10-16-7-5-12(11)14/h11H,3-10H2,1-2H3
InChIKeyBFFLXYBTUVINED-UHFFFAOYSA-N
XLogP0.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[butyl(ethyl)amino]methyl]oxan-4-one
CID 103057614
2-[[2-ethoxyethyl(ethyl)amino]methyl]cyclopentan-1-one
CID 63692304
2-[[2-ethoxyethyl(ethyl)amino]methyl]cyclohexan-1-one
CID 63690886
3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one
CID 103058086
3-[[benzyl(ethyl)amino]methyl]oxan-4-one
CID 103057652
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxan-4-one
CID 103057771
3-[[2-(dimethylamino)ethyl-methylamino]methyl]oxan-4-one
CID 103058009
3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one
CID 106468906
6-[[2-ethoxyethyl(ethyl)amino]methyl]-2,2-dimethylcyclohexan-1-one
CID 79852372
3-(2-propylsulfonylethyl)oxan-4-one
CID 106727100
3-[[cycloheptyl(methyl)amino]methyl]oxan-4-one
CID 103057733

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one?
The IUPAC name of 3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one (CID 103058008) is 3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one.
What is the SMILES notation for 3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one?
The canonical SMILES for 3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one is CCOCCN(CC)CC1COCCC1=O.
What is the InChIKey of 3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one?
The InChIKey is BFFLXYBTUVINED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-13(6-8-15-4-2)9-11-10-16-7-5-12(11)14/h11H,3-10H2,1-2H3.
What are the key properties of 3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one?
3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one has a molecular weight of 229.32 g/mol, XLogP of 0.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one is sourced from PubChem (CID 103058008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).