acetaldehyde;methyl formate

C4H8O3 — CID 18988947

IUPACacetaldehyde;methyl formate
SMILESCC=O.COC=O
InChIInChI=1S/C2H4O2.C2H4O/c1-4-2-3;1-2-3/h2H,1H3;2H,1H3
InChIKeyBMEBSENMHGVMGG-UHFFFAOYSA-N
MW104.10 g/mol
LogP-0.01
Rot. Bonds1

About acetaldehyde;methyl formate

acetaldehyde;methyl formate (PubChem CID 18988947) has the molecular formula C4H8O3 and a molecular weight of 104.10 g/mol. Its IUPAC name is acetaldehyde;methyl formate.

Molecular Properties

Compound Nameacetaldehyde;methyl formate
PubChem CID18988947
Molecular FormulaC4H8O3
Molecular Weight104.10 g/mol
Exact Mass104.05
IUPAC Nameacetaldehyde;methyl formate
SMILESCC=O.COC=O
InChIInChI=1S/C2H4O2.C2H4O/c1-4-2-3;1-2-3/h2H,1H3;2H,1H3
InChIKeyBMEBSENMHGVMGG-UHFFFAOYSA-N
XLogP-0.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.10
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;methyl formate?
The IUPAC name of acetaldehyde;methyl formate (CID 18988947) is acetaldehyde;methyl formate.
What is the SMILES notation for acetaldehyde;methyl formate?
The canonical SMILES for acetaldehyde;methyl formate is CC=O.COC=O.
What is the InChIKey of acetaldehyde;methyl formate?
The InChIKey is BMEBSENMHGVMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.C2H4O/c1-4-2-3;1-2-3/h2H,1H3;2H,1H3.
What are the key properties of acetaldehyde;methyl formate?
acetaldehyde;methyl formate has a molecular weight of 104.10 g/mol, XLogP of -0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;methyl formate is sourced from PubChem (CID 18988947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).