3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde

C13H23NO4 — CID 114780218

IUPAC3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde
SMILESCC1(C)CN(CC2(C=O)CCOC2)CC(CO)O1
InChIInChI=1S/C13H23NO4/c1-12(2)7-14(5-11(6-15)18-12)8-13(9-16)3-4-17-10-13/h9,11,15H,3-8,10H2,1-2H3
InChIKeyIDEZCNBVIHWXLS-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.06
Rot. Bonds4

About 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde

3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde (PubChem CID 114780218) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde
PubChem CID114780218
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde
SMILESCC1(C)CN(CC2(C=O)CCOC2)CC(CO)O1
InChIInChI=1S/C13H23NO4/c1-12(2)7-14(5-11(6-15)18-12)8-13(9-16)3-4-17-10-13/h9,11,15H,3-8,10H2,1-2H3
InChIKeyIDEZCNBVIHWXLS-UHFFFAOYSA-N
XLogP0.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde?
The IUPAC name of 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde (CID 114780218) is 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde is CC1(C)CN(CC2(C=O)CCOC2)CC(CO)O1.
What is the InChIKey of 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde?
The InChIKey is IDEZCNBVIHWXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2)7-14(5-11(6-15)18-12)8-13(9-16)3-4-17-10-13/h9,11,15H,3-8,10H2,1-2H3.
What are the key properties of 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde?
3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde has a molecular weight of 257.33 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde is sourced from PubChem (CID 114780218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).