4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde

C12H23NO3 — CID 62392151

IUPAC4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde
SMILESCOCC(C)N(C)CC1(C=O)CCOCC1
InChIInChI=1S/C12H23NO3/c1-11(8-15-3)13(2)9-12(10-14)4-6-16-7-5-12/h10-11H,4-9H2,1-3H3
InChIKeyUDJHVDITIKGCJT-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.95
Rot. Bonds6

About 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde

4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde (PubChem CID 62392151) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde
PubChem CID62392151
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde
SMILESCOCC(C)N(C)CC1(C=O)CCOCC1
InChIInChI=1S/C12H23NO3/c1-11(8-15-3)13(2)9-12(10-14)4-6-16-7-5-12/h10-11H,4-9H2,1-3H3
InChIKeyUDJHVDITIKGCJT-UHFFFAOYSA-N
XLogP0.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde?
The IUPAC name of 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde (CID 62392151) is 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde.
What is the SMILES notation for 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde?
The canonical SMILES for 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde is COCC(C)N(C)CC1(C=O)CCOCC1.
What is the InChIKey of 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde?
The InChIKey is UDJHVDITIKGCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(8-15-3)13(2)9-12(10-14)4-6-16-7-5-12/h10-11H,4-9H2,1-3H3.
What are the key properties of 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde?
4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde has a molecular weight of 229.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde is sourced from PubChem (CID 62392151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).