acetaldehyde

C2H4O — CID 177

IUPACacetaldehyde
SMILESCC=O
InChIInChI=1S/C2H4O/c1-2-3/h2H,1H3
InChIKeyIKHGUXGNUITLKF-UHFFFAOYSA-N
MW44.05 g/mol
LogP0.21
Rot. Bonds

About acetaldehyde

acetaldehyde (PubChem CID 177) has the molecular formula C2H4O and a molecular weight of 44.05 g/mol. Its IUPAC name is acetaldehyde.

Molecular Properties

Compound Nameacetaldehyde
PubChem CID177
Molecular FormulaC2H4O
Molecular Weight44.05 g/mol
Exact Mass44.03
IUPAC Nameacetaldehyde
SMILESCC=O
InChIInChI=1S/C2H4O/c1-2-3/h2H,1H3
InChIKeyIKHGUXGNUITLKF-UHFFFAOYSA-N
XLogP0.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms3
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50044.05
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Propanal
CID 527
(2H4)Acetaldehyde
CID 123124
Acetaldehyde-2,2,2-d3
CID 140625
Acetaldehyde-13C2
CID 10942333
Propionaldehyde-2,2,3,3,3-D5
CID 56845944
Propionaldehyde-2,2-d2
CID 12201346
(1-~13~C)Propanal
CID 71309167
Ammoniak Acetaldehyd
CID 60965
Acetaldehyde; formaldehyde
CID 162218
Propanal-d
CID 12201347
2-(Methylseleno)acetaldehyde
CID 12933794
Acetaldehyde-1-d
CID 123208

Frequently Asked Questions

What is the IUPAC name of acetaldehyde?
The IUPAC name of acetaldehyde (CID 177) is acetaldehyde.
What is the SMILES notation for acetaldehyde?
The canonical SMILES for acetaldehyde is CC=O.
What is the InChIKey of acetaldehyde?
The InChIKey is IKHGUXGNUITLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O/c1-2-3/h2H,1H3.
What are the key properties of acetaldehyde?
acetaldehyde has a molecular weight of 44.05 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde is sourced from PubChem (CID 177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).