3-methoxybut-2-enoyl chloride

C5H7ClO2 — CID 54557484

IUPAC3-methoxybut-2-enoyl chloride
SMILESCOC(C)=CC(=O)Cl
InChIInChI=1S/C5H7ClO2/c1-4(8-2)3-5(6)7/h3H,1-2H3
InChIKeyZOEKCHLPVQJQQE-UHFFFAOYSA-N
MW134.56 g/mol
LogP1.30
Rot. Bonds2

About 3-methoxybut-2-enoyl chloride

3-methoxybut-2-enoyl chloride (PubChem CID 54557484) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is 3-methoxybut-2-enoyl chloride.

Molecular Properties

Compound Name3-methoxybut-2-enoyl chloride
PubChem CID54557484
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name3-methoxybut-2-enoyl chloride
SMILESCOC(C)=CC(=O)Cl
InChIInChI=1S/C5H7ClO2/c1-4(8-2)3-5(6)7/h3H,1-2H3
InChIKeyZOEKCHLPVQJQQE-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 3-methoxybut-2-enoyl chloride?
The IUPAC name of 3-methoxybut-2-enoyl chloride (CID 54557484) is 3-methoxybut-2-enoyl chloride.
What is the SMILES notation for 3-methoxybut-2-enoyl chloride?
The canonical SMILES for 3-methoxybut-2-enoyl chloride is COC(C)=CC(=O)Cl.
What is the InChIKey of 3-methoxybut-2-enoyl chloride?
The InChIKey is ZOEKCHLPVQJQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-4(8-2)3-5(6)7/h3H,1-2H3.
What are the key properties of 3-methoxybut-2-enoyl chloride?
3-methoxybut-2-enoyl chloride has a molecular weight of 134.56 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybut-2-enoyl chloride is sourced from PubChem (CID 54557484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).