acetaldehyde

C4H8O2 — CID 18185839

IUPACacetaldehyde
SMILESCC=O.CC=O
InChIInChI=1S/2C2H4O/c2*1-2-3/h2*2H,1H3
InChIKeyNBXMJDVWESETMK-UHFFFAOYSA-N
MW88.11 g/mol
LogP0.41
Rot. Bonds

About acetaldehyde

acetaldehyde (PubChem CID 18185839) has the molecular formula C4H8O2 and a molecular weight of 88.11 g/mol. Its IUPAC name is acetaldehyde.

Molecular Properties

Compound Nameacetaldehyde
PubChem CID18185839
Molecular FormulaC4H8O2
Molecular Weight88.11 g/mol
Exact Mass88.05
IUPAC Nameacetaldehyde
SMILESCC=O.CC=O
InChIInChI=1S/2C2H4O/c2*1-2-3/h2*2H,1H3
InChIKeyNBXMJDVWESETMK-UHFFFAOYSA-N
XLogP0.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.11
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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?
The IUPAC name of acetaldehyde (CID 18185839) is acetaldehyde.
What is the SMILES notation for acetaldehyde?
The canonical SMILES for acetaldehyde is CC=O.CC=O.
What is the InChIKey of acetaldehyde?
The InChIKey is NBXMJDVWESETMK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H4O/c2*1-2-3/h2*2H,1H3.
What are the key properties of acetaldehyde?
acetaldehyde has a molecular weight of 88.11 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde is sourced from PubChem (CID 18185839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).