3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal

C8H11NO4 — CID 57146067

IUPAC3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal
SMILESCOCc1cc(OCCC=O)no1
InChIInChI=1S/C8H11NO4/c1-11-6-7-5-8(9-13-7)12-4-2-3-10/h3,5H,2,4,6H2,1H3
InChIKeyMXRWZIVCPSPGAC-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.79
Rot. Bonds6

About 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal

3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal (PubChem CID 57146067) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal.

Molecular Properties

Compound Name3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal
PubChem CID57146067
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal
SMILESCOCc1cc(OCCC=O)no1
InChIInChI=1S/C8H11NO4/c1-11-6-7-5-8(9-13-7)12-4-2-3-10/h3,5H,2,4,6H2,1H3
InChIKeyMXRWZIVCPSPGAC-UHFFFAOYSA-N
XLogP0.79
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal?
The IUPAC name of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal (CID 57146067) is 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal.
What is the SMILES notation for 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal?
The canonical SMILES for 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal is COCc1cc(OCCC=O)no1.
What is the InChIKey of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal?
The InChIKey is MXRWZIVCPSPGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-11-6-7-5-8(9-13-7)12-4-2-3-10/h3,5H,2,4,6H2,1H3.
What are the key properties of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal?
3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal has a molecular weight of 185.18 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]oxy]propanal is sourced from PubChem (CID 57146067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).