2-methylpropanal

C4H8O — CID 6561

IUPAC2-methylpropanal
SMILESCC(C)C=O
InChIInChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
InChIKeyAMIMRNSIRUDHCM-UHFFFAOYSA-N
MW72.11 g/mol
LogP0.84
Rot. Bonds1

About 2-methylpropanal

2-methylpropanal (PubChem CID 6561) has the molecular formula C4H8O and a molecular weight of 72.11 g/mol. Its IUPAC name is 2-methylpropanal.

Molecular Properties

Compound Name2-methylpropanal
PubChem CID6561
Molecular FormulaC4H8O
Molecular Weight72.11 g/mol
Exact Mass72.06
IUPAC Name2-methylpropanal
SMILESCC(C)C=O
InChIInChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
InChIKeyAMIMRNSIRUDHCM-UHFFFAOYSA-N
XLogP0.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50072.11
LogP ≤ 50.84
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 2-methylpropanal?
The IUPAC name of 2-methylpropanal (CID 6561) is 2-methylpropanal.
What is the SMILES notation for 2-methylpropanal?
The canonical SMILES for 2-methylpropanal is CC(C)C=O.
What is the InChIKey of 2-methylpropanal?
The InChIKey is AMIMRNSIRUDHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3.
What are the key properties of 2-methylpropanal?
2-methylpropanal has a molecular weight of 72.11 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanal is sourced from PubChem (CID 6561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).