3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde

C9H17NO3 — CID 62276027

IUPAC3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde
SMILESCN(CCO)CC1(C=O)CCOC1
InChIInChI=1S/C9H17NO3/c1-10(3-4-11)6-9(7-12)2-5-13-8-9/h7,11H,2-6,8H2,1H3
InChIKeyKKELWWXOWFAYNQ-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.48
Rot. Bonds5

About 3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde

3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde (PubChem CID 62276027) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde
PubChem CID62276027
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde
SMILESCN(CCO)CC1(C=O)CCOC1
InChIInChI=1S/C9H17NO3/c1-10(3-4-11)6-9(7-12)2-5-13-8-9/h7,11H,2-6,8H2,1H3
InChIKeyKKELWWXOWFAYNQ-UHFFFAOYSA-N
XLogP-0.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
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 3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde?
The IUPAC name of 3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde (CID 62276027) is 3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde is CN(CCO)CC1(C=O)CCOC1.
What is the InChIKey of 3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde?
The InChIKey is KKELWWXOWFAYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-10(3-4-11)6-9(7-12)2-5-13-8-9/h7,11H,2-6,8H2,1H3.
What are the key properties of 3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde?
3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde has a molecular weight of 187.24 g/mol, XLogP of -0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl(methyl)amino]methyl]oxolane-3-carbaldehyde is sourced from PubChem (CID 62276027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).