propanal

C3H6O — CID 527

IUPACpropanal
SMILESCCC=O
InChIInChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
InChIKeyNBBJYMSMWIIQGU-UHFFFAOYSA-N
MW58.08 g/mol
LogP0.60
Rot. Bonds1

About propanal

propanal (PubChem CID 527) has the molecular formula C3H6O and a molecular weight of 58.08 g/mol. Its IUPAC name is propanal.

Molecular Properties

Compound Namepropanal
PubChem CID527
Molecular FormulaC3H6O
Molecular Weight58.08 g/mol
Exact Mass58.04
IUPAC Namepropanal
SMILESCCC=O
InChIInChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
InChIKeyNBBJYMSMWIIQGU-UHFFFAOYSA-N
XLogP0.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50058.08
LogP ≤ 50.60
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

Acetaldehyde
CID 177
Butanal
CID 261
Methylglyoxal
CID 880
(2H4)Acetaldehyde
CID 123124
Acetaldehyde-2,2,2-d3
CID 140625
Acetaldehyde-13C2
CID 10942333
N-Butyraldehyde-D8
CID 12198210
Propionaldehyde-2,2,3,3,3-D5
CID 56845944
Propionaldehyde-2,2-d2
CID 12201346
(1-~13~C)Propanal
CID 71309167
Hydroxypropyl
CID 53627505
Propanal, 2-fluoro-
CID 11240423

Frequently Asked Questions

What is the IUPAC name of propanal?
The IUPAC name of propanal (CID 527) is propanal.
What is the SMILES notation for propanal?
The canonical SMILES for propanal is CCC=O.
What is the InChIKey of propanal?
The InChIKey is NBBJYMSMWIIQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3.
What are the key properties of propanal?
propanal has a molecular weight of 58.08 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propanal is sourced from PubChem (CID 527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).