butanal

C4H8O — CID 261

IUPACbutanal
SMILESCCCC=O
InChIInChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
InChIKeyZTQSAGDEMFDKMZ-UHFFFAOYSA-N
MW72.11 g/mol
LogP0.99
Rot. Bonds2

About butanal

butanal (PubChem CID 261) has the molecular formula C4H8O and a molecular weight of 72.11 g/mol. Its IUPAC name is butanal.

Molecular Properties

Compound Namebutanal
PubChem CID261
Molecular FormulaC4H8O
Molecular Weight72.11 g/mol
Exact Mass72.06
IUPAC Namebutanal
SMILESCCCC=O
InChIInChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
InChIKeyZTQSAGDEMFDKMZ-UHFFFAOYSA-N
XLogP0.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50072.11
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanal?
The IUPAC name of butanal (CID 261) is butanal.
What is the SMILES notation for butanal?
The canonical SMILES for butanal is CCCC=O.
What is the InChIKey of butanal?
The InChIKey is ZTQSAGDEMFDKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3.
What are the key properties of butanal?
butanal has a molecular weight of 72.11 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butanal is sourced from PubChem (CID 261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).