(E)-4-chlorobut-3-enoyl chloride

C4H4Cl2O — CID 87548967

IUPAC(E)-4-chlorobut-3-enoyl chloride
SMILESO=C(Cl)C/C=C/Cl
InChIInChI=1S/C4H4Cl2O/c5-3-1-2-4(6)7/h1,3H,2H2/b3-1+
InChIKeyQICVZWFEPVXDGY-HNQUOIGGSA-N
MW138.98 g/mol
LogP1.89
Rot. Bonds2

About (E)-4-chlorobut-3-enoyl chloride

(E)-4-chlorobut-3-enoyl chloride (PubChem CID 87548967) has the molecular formula C4H4Cl2O and a molecular weight of 138.98 g/mol. Its IUPAC name is (E)-4-chlorobut-3-enoyl chloride.

Molecular Properties

Compound Name(E)-4-chlorobut-3-enoyl chloride
PubChem CID87548967
Molecular FormulaC4H4Cl2O
Molecular Weight138.98 g/mol
Exact Mass137.96
IUPAC Name(E)-4-chlorobut-3-enoyl chloride
SMILESO=C(Cl)C/C=C/Cl
InChIInChI=1S/C4H4Cl2O/c5-3-1-2-4(6)7/h1,3H,2H2/b3-1+
InChIKeyQICVZWFEPVXDGY-HNQUOIGGSA-N
XLogP1.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.98
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-pent-3-enoyl chloride
CID 6442180
5-bromopent-3-enoyl chloride
CID 151384213
4-isocyanatobut-3-enoyl chloride
CID 173263420
non-3-enoyl chloride
CID 71403525
buta-1,2-dienyl 4-chlorobut-3-enoate
CID 173332131
5-chloropent-4-enamide
CID 71321205
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride
CID 91998874
(E)-5-chloro-2-methylpent-4-enoic acid
CID 107900872
[(Z)-3-chloroprop-2-enyl] prop-2-enoate
CID 5354525
CID 54492639
CID 54492639
2-chloroacetyl chloride;silane
CID 174549758
2-iodoacetyl chloride
CID 3084680

Frequently Asked Questions

What is the IUPAC name of (E)-4-chlorobut-3-enoyl chloride?
The IUPAC name of (E)-4-chlorobut-3-enoyl chloride (CID 87548967) is (E)-4-chlorobut-3-enoyl chloride.
What is the SMILES notation for (E)-4-chlorobut-3-enoyl chloride?
The canonical SMILES for (E)-4-chlorobut-3-enoyl chloride is O=C(Cl)C/C=C/Cl.
What is the InChIKey of (E)-4-chlorobut-3-enoyl chloride?
The InChIKey is QICVZWFEPVXDGY-HNQUOIGGSA-N. The full InChI is InChI=1S/C4H4Cl2O/c5-3-1-2-4(6)7/h1,3H,2H2/b3-1+.
What are the key properties of (E)-4-chlorobut-3-enoyl chloride?
(E)-4-chlorobut-3-enoyl chloride has a molecular weight of 138.98 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chlorobut-3-enoyl chloride is sourced from PubChem (CID 87548967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).