acetaldehyde

C6H12O3 — CID 158130567

IUPACacetaldehyde
SMILESCC=O.CC=O.CC=O
InChIInChI=1S/3C2H4O/c3*1-2-3/h3*2H,1H3
InChIKeyFSSLNAYUFPGNQQ-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.62
Rot. Bonds

About acetaldehyde

acetaldehyde (PubChem CID 158130567) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is acetaldehyde.

Molecular Properties

Compound Nameacetaldehyde
PubChem CID158130567
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Nameacetaldehyde
SMILESCC=O.CC=O.CC=O
InChIInChI=1S/3C2H4O/c3*1-2-3/h3*2H,1H3
InChIKeyFSSLNAYUFPGNQQ-UHFFFAOYSA-N
XLogP0.62
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;bismuthane
CID 173068240
acetaldehyde;azane
CID 158638397
acetaldehyde;stibane
CID 173001465
acetaldehyde;germane
CID 173117793
acetaldehyde;gold
CID 173056569
acetaldehyde;manganese
CID 172998417
acetaldehyde;ethane;methane
CID 159605506
acetaldehyde;methanol
CID 19366238
strontium;acetaldehyde;hydride
CID 173047078
CID 175203398
CID 175203398
potassium;acetaldehyde;chloride
CID 174943884
acetaldehyde;formaldehyde
CID 162213164

Frequently Asked Questions

What is the IUPAC name of acetaldehyde?
The IUPAC name of acetaldehyde (CID 158130567) is acetaldehyde.
What is the SMILES notation for acetaldehyde?
The canonical SMILES for acetaldehyde is CC=O.CC=O.CC=O.
What is the InChIKey of acetaldehyde?
The InChIKey is FSSLNAYUFPGNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C2H4O/c3*1-2-3/h3*2H,1H3.
What are the key properties of acetaldehyde?
acetaldehyde has a molecular weight of 132.16 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde is sourced from PubChem (CID 158130567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).