butanal;2-methylpropanal

C8H16O2 — CID 22369920

IUPACbutanal;2-methylpropanal
SMILESCC(C)C=O.CCCC=O
InChIInChI=1S/2C4H8O/c1-4(2)3-5;1-2-3-4-5/h3-4H,1-2H3;4H,2-3H2,1H3
InChIKeyXLSCTISUVQDDED-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.83
Rot. Bonds3

About butanal;2-methylpropanal

butanal;2-methylpropanal (PubChem CID 22369920) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is butanal;2-methylpropanal.

Molecular Properties

Compound Namebutanal;2-methylpropanal
PubChem CID22369920
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Namebutanal;2-methylpropanal
SMILESCC(C)C=O.CCCC=O
InChIInChI=1S/2C4H8O/c1-4(2)3-5;1-2-3-4-5/h3-4H,1-2H3;4H,2-3H2,1H3
InChIKeyXLSCTISUVQDDED-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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;2-methylpropanal?
The IUPAC name of butanal;2-methylpropanal (CID 22369920) is butanal;2-methylpropanal.
What is the SMILES notation for butanal;2-methylpropanal?
The canonical SMILES for butanal;2-methylpropanal is CC(C)C=O.CCCC=O.
What is the InChIKey of butanal;2-methylpropanal?
The InChIKey is XLSCTISUVQDDED-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8O/c1-4(2)3-5;1-2-3-4-5/h3-4H,1-2H3;4H,2-3H2,1H3.
What are the key properties of butanal;2-methylpropanal?
butanal;2-methylpropanal has a molecular weight of 144.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;2-methylpropanal is sourced from PubChem (CID 22369920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).