2-methoxybut-3-enal

C5H8O2 — CID 57147295

IUPAC2-methoxybut-3-enal
SMILESC=CC(C=O)OC
InChIInChI=1S/C5H8O2/c1-3-5(4-6)7-2/h3-5H,1H2,2H3
InChIKeyQVOFAGREFGKBCN-UHFFFAOYSA-N
MW100.12 g/mol
LogP0.39
Rot. Bonds3

About 2-methoxybut-3-enal

2-methoxybut-3-enal (PubChem CID 57147295) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is 2-methoxybut-3-enal.

Molecular Properties

Compound Name2-methoxybut-3-enal
PubChem CID57147295
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name2-methoxybut-3-enal
SMILESC=CC(C=O)OC
InChIInChI=1S/C5H8O2/c1-3-5(4-6)7-2/h3-5H,1H2,2H3
InChIKeyQVOFAGREFGKBCN-UHFFFAOYSA-N
XLogP0.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxybut-3-enal?
The IUPAC name of 2-methoxybut-3-enal (CID 57147295) is 2-methoxybut-3-enal.
What is the SMILES notation for 2-methoxybut-3-enal?
The canonical SMILES for 2-methoxybut-3-enal is C=CC(C=O)OC.
What is the InChIKey of 2-methoxybut-3-enal?
The InChIKey is QVOFAGREFGKBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-3-5(4-6)7-2/h3-5H,1H2,2H3.
What are the key properties of 2-methoxybut-3-enal?
2-methoxybut-3-enal has a molecular weight of 100.12 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybut-3-enal is sourced from PubChem (CID 57147295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).