(Z)-4-methoxybut-3-en-2-one

C5H8O2 — CID 643837

IUPAC(Z)-4-methoxybut-3-en-2-one
SMILESCO/C=C\C(C)=O
InChIInChI=1S/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3/b4-3-
InChIKeyVLLHEPHWWIDUSS-ARJAWSKDSA-N
MW100.12 g/mol
LogP0.74
Rot. Bonds2

About (Z)-4-methoxybut-3-en-2-one

(Z)-4-methoxybut-3-en-2-one (PubChem CID 643837) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is (Z)-4-methoxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-methoxybut-3-en-2-one
PubChem CID643837
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name(Z)-4-methoxybut-3-en-2-one
SMILESCO/C=C\C(C)=O
InChIInChI=1S/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3/b4-3-
InChIKeyVLLHEPHWWIDUSS-ARJAWSKDSA-N
XLogP0.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-methoxybut-3-en-2-one?
The IUPAC name of (Z)-4-methoxybut-3-en-2-one (CID 643837) is (Z)-4-methoxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-methoxybut-3-en-2-one?
The canonical SMILES for (Z)-4-methoxybut-3-en-2-one is CO/C=C\C(C)=O.
What is the InChIKey of (Z)-4-methoxybut-3-en-2-one?
The InChIKey is VLLHEPHWWIDUSS-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3/b4-3-.
What are the key properties of (Z)-4-methoxybut-3-en-2-one?
(Z)-4-methoxybut-3-en-2-one has a molecular weight of 100.12 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methoxybut-3-en-2-one is sourced from PubChem (CID 643837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).