4-methoxybut-2-enoyl chloride

C5H7ClO2 — CID 54429402

IUPAC4-methoxybut-2-enoyl chloride
SMILESCOCC=CC(=O)Cl
InChIInChI=1S/C5H7ClO2/c1-8-4-2-3-5(6)7/h2-3H,4H2,1H3
InChIKeyWGKMMHIGIFTIJF-UHFFFAOYSA-N
MW134.56 g/mol
LogP0.95
Rot. Bonds3

About 4-methoxybut-2-enoyl chloride

4-methoxybut-2-enoyl chloride (PubChem CID 54429402) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is 4-methoxybut-2-enoyl chloride.

Molecular Properties

Compound Name4-methoxybut-2-enoyl chloride
PubChem CID54429402
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name4-methoxybut-2-enoyl chloride
SMILESCOCC=CC(=O)Cl
InChIInChI=1S/C5H7ClO2/c1-8-4-2-3-5(6)7/h2-3H,4H2,1H3
InChIKeyWGKMMHIGIFTIJF-UHFFFAOYSA-N
XLogP0.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N-diethyl-4-methoxybut-2-enamide
CID 154627835
tert-butyl (E)-4-methoxybut-2-enoate
CID 15545896
(E)-4-chlorobut-2-enoyl chloride
CID 10396911
4-(methylamino)but-2-enoyl chloride
CID 123775248
4-methoxy-1-piperidin-1-ylbut-2-en-1-one
CID 154463979
phenyl (E)-4-methoxybut-2-enoate
CID 174589073
(E)-4-aminobut-2-enoyl chloride;hydrochloride
CID 87207724
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
(2Z,4Z)-3-(2-chloroethyl)-1,6-dimethoxyhexa-2,4-diene
CID 88886083
(E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid
CID 90437728
(2E)-7-methylocta-2,6-dienoyl chloride
CID 14192462
[(E)-1,4-dimethoxybut-2-enyl] acetate
CID 91828201

Frequently Asked Questions

What is the IUPAC name of 4-methoxybut-2-enoyl chloride?
The IUPAC name of 4-methoxybut-2-enoyl chloride (CID 54429402) is 4-methoxybut-2-enoyl chloride.
What is the SMILES notation for 4-methoxybut-2-enoyl chloride?
The canonical SMILES for 4-methoxybut-2-enoyl chloride is COCC=CC(=O)Cl.
What is the InChIKey of 4-methoxybut-2-enoyl chloride?
The InChIKey is WGKMMHIGIFTIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-8-4-2-3-5(6)7/h2-3H,4H2,1H3.
What are the key properties of 4-methoxybut-2-enoyl chloride?
4-methoxybut-2-enoyl chloride has a molecular weight of 134.56 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybut-2-enoyl chloride is sourced from PubChem (CID 54429402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).