(E)-1,4,4-trichlorobut-1-ene

C4H5Cl3 — CID 98052546

IUPAC(E)-1,4,4-trichlorobut-1-ene
SMILESCl/C=C/CC(Cl)Cl
InChIInChI=1S/C4H5Cl3/c5-3-1-2-4(6)7/h1,3-4H,2H2/b3-1+
InChIKeyFVQJWJRRLSAQKC-HNQUOIGGSA-N
MW159.44 g/mol
LogP2.93
Rot. Bonds2

About (E)-1,4,4-trichlorobut-1-ene

(E)-1,4,4-trichlorobut-1-ene (PubChem CID 98052546) has the molecular formula C4H5Cl3 and a molecular weight of 159.44 g/mol. Its IUPAC name is (E)-1,4,4-trichlorobut-1-ene.

Molecular Properties

Compound Name(E)-1,4,4-trichlorobut-1-ene
PubChem CID98052546
Molecular FormulaC4H5Cl3
Molecular Weight159.44 g/mol
Exact Mass157.95
IUPAC Name(E)-1,4,4-trichlorobut-1-ene
SMILESCl/C=C/CC(Cl)Cl
InChIInChI=1S/C4H5Cl3/c5-3-1-2-4(6)7/h1,3-4H,2H2/b3-1+
InChIKeyFVQJWJRRLSAQKC-HNQUOIGGSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,4,4-trichlorobut-1-ene?
The IUPAC name of (E)-1,4,4-trichlorobut-1-ene (CID 98052546) is (E)-1,4,4-trichlorobut-1-ene.
What is the SMILES notation for (E)-1,4,4-trichlorobut-1-ene?
The canonical SMILES for (E)-1,4,4-trichlorobut-1-ene is Cl/C=C/CC(Cl)Cl.
What is the InChIKey of (E)-1,4,4-trichlorobut-1-ene?
The InChIKey is FVQJWJRRLSAQKC-HNQUOIGGSA-N. The full InChI is InChI=1S/C4H5Cl3/c5-3-1-2-4(6)7/h1,3-4H,2H2/b3-1+.
What are the key properties of (E)-1,4,4-trichlorobut-1-ene?
(E)-1,4,4-trichlorobut-1-ene has a molecular weight of 159.44 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4,4-trichlorobut-1-ene is sourced from PubChem (CID 98052546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).