2-methylpent-2-enedial

C6H8O2 — CID 57104172

IUPAC2-methylpent-2-enedial
SMILESCC(C=O)=CCC=O
InChIInChI=1S/C6H8O2/c1-6(5-8)3-2-4-7/h3-5H,2H2,1H3
InChIKeyXFHILRUZNAUFRY-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.72
Rot. Bonds3

About 2-methylpent-2-enedial

2-methylpent-2-enedial (PubChem CID 57104172) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-methylpent-2-enedial.

Molecular Properties

Compound Name2-methylpent-2-enedial
PubChem CID57104172
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-methylpent-2-enedial
SMILESCC(C=O)=CCC=O
InChIInChI=1S/C6H8O2/c1-6(5-8)3-2-4-7/h3-5H,2H2,1H3
InChIKeyXFHILRUZNAUFRY-UHFFFAOYSA-N
XLogP0.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpent-2-enedial?
The IUPAC name of 2-methylpent-2-enedial (CID 57104172) is 2-methylpent-2-enedial.
What is the SMILES notation for 2-methylpent-2-enedial?
The canonical SMILES for 2-methylpent-2-enedial is CC(C=O)=CCC=O.
What is the InChIKey of 2-methylpent-2-enedial?
The InChIKey is XFHILRUZNAUFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-6(5-8)3-2-4-7/h3-5H,2H2,1H3.
What are the key properties of 2-methylpent-2-enedial?
2-methylpent-2-enedial has a molecular weight of 112.13 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-2-enedial is sourced from PubChem (CID 57104172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).