3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde

C13H23NO3 — CID 116638064

IUPAC3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde
SMILESO=CC1(CN2CCCCCC2CO)CCOC1
InChIInChI=1S/C13H23NO3/c15-8-12-4-2-1-3-6-14(12)9-13(10-16)5-7-17-11-13/h10,12,15H,1-9,11H2
InChIKeyOEEVXRIWRCTCBH-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.83
Rot. Bonds4

About 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde

3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde (PubChem CID 116638064) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde
PubChem CID116638064
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde
SMILESO=CC1(CN2CCCCCC2CO)CCOC1
InChIInChI=1S/C13H23NO3/c15-8-12-4-2-1-3-6-14(12)9-13(10-16)5-7-17-11-13/h10,12,15H,1-9,11H2
InChIKeyOEEVXRIWRCTCBH-UHFFFAOYSA-N
XLogP0.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(hydroxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carbaldehyde
CID 62276822
[1-[[4-(hydroxymethyl)oxan-4-yl]methyl]azepan-2-yl]methanol
CID 116638263
3-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxolane-3-carbaldehyde
CID 112628863
3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde
CID 102789425
[1-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]azepan-2-yl]methanol
CID 116638187
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxolane-3-carbaldehyde
CID 115561832
3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde
CID 55051211
[1-[[3-[(propan-2-ylamino)methyl]oxan-3-yl]methyl]piperidin-2-yl]methanol
CID 63740867
3-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]oxolane-3-carbaldehyde
CID 82690939
[1-[[3-[(tert-butylamino)methyl]oxan-3-yl]methyl]piperidin-2-yl]methanol
CID 63740868
3-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]oxolane-3-carbaldehyde
CID 102936290
3-[(4-methylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde
CID 62277704

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde?
The IUPAC name of 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde (CID 116638064) is 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde is O=CC1(CN2CCCCCC2CO)CCOC1.
What is the InChIKey of 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde?
The InChIKey is OEEVXRIWRCTCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c15-8-12-4-2-1-3-6-14(12)9-13(10-16)5-7-17-11-13/h10,12,15H,1-9,11H2.
What are the key properties of 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde?
3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde has a molecular weight of 241.33 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde is sourced from PubChem (CID 116638064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).