3-(ethoxymethyl)oxane-3-carbaldehyde

C9H16O3 — CID 165444430

IUPAC3-(ethoxymethyl)oxane-3-carbaldehyde
SMILESCCOCC1(C=O)CCCOC1
InChIInChI=1S/C9H16O3/c1-2-11-7-9(6-10)4-3-5-12-8-9/h6H,2-5,7-8H2,1H3
InChIKeyNJWLECKKZWWCRV-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.02
Rot. Bonds4

About 3-(ethoxymethyl)oxane-3-carbaldehyde

3-(ethoxymethyl)oxane-3-carbaldehyde (PubChem CID 165444430) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-(ethoxymethyl)oxane-3-carbaldehyde.

Molecular Properties

Compound Name3-(ethoxymethyl)oxane-3-carbaldehyde
PubChem CID165444430
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-(ethoxymethyl)oxane-3-carbaldehyde
SMILESCCOCC1(C=O)CCCOC1
InChIInChI=1S/C9H16O3/c1-2-11-7-9(6-10)4-3-5-12-8-9/h6H,2-5,7-8H2,1H3
InChIKeyNJWLECKKZWWCRV-UHFFFAOYSA-N
XLogP1.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-propyloxane-3-carbaldehyde
CID 19814202
3-(3-methylbut-2-enyl)oxane-3-carbaldehyde
CID 130640340
cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol
CID 172612633
3-[(3-formyloxolan-3-yl)methoxy]propanoic acid
CID 172612634
3-[[methyl(propyl)amino]methyl]oxane-3-carbaldehyde
CID 63741857
3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde
CID 63739908
3-[[2-methoxyethyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde
CID 63741331
3-[[cyclopropyl(propyl)amino]methyl]oxane-3-carbaldehyde
CID 63742033
3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]oxane-3-carbaldehyde
CID 104960586
3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde
CID 63742041
3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde
CID 63742040
3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde
CID 102789425

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)oxane-3-carbaldehyde?
The IUPAC name of 3-(ethoxymethyl)oxane-3-carbaldehyde (CID 165444430) is 3-(ethoxymethyl)oxane-3-carbaldehyde.
What is the SMILES notation for 3-(ethoxymethyl)oxane-3-carbaldehyde?
The canonical SMILES for 3-(ethoxymethyl)oxane-3-carbaldehyde is CCOCC1(C=O)CCCOC1.
What is the InChIKey of 3-(ethoxymethyl)oxane-3-carbaldehyde?
The InChIKey is NJWLECKKZWWCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-11-7-9(6-10)4-3-5-12-8-9/h6H,2-5,7-8H2,1H3.
What are the key properties of 3-(ethoxymethyl)oxane-3-carbaldehyde?
3-(ethoxymethyl)oxane-3-carbaldehyde has a molecular weight of 172.22 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)oxane-3-carbaldehyde is sourced from PubChem (CID 165444430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).