1,1,3,4-tetrachloro-3-methylbut-1-ene

C5H6Cl4 — CID 23270444

IUPAC1,1,3,4-tetrachloro-3-methylbut-1-ene
SMILESCC(Cl)(C=C(Cl)Cl)CCl
InChIInChI=1S/C5H6Cl4/c1-5(9,3-6)2-4(7)8/h2H,3H2,1H3
InChIKeyNTQDSCYDQBVGCJ-UHFFFAOYSA-N
MW207.91 g/mol
LogP3.54
Rot. Bonds2

About 1,1,3,4-tetrachloro-3-methylbut-1-ene

1,1,3,4-tetrachloro-3-methylbut-1-ene (PubChem CID 23270444) has the molecular formula C5H6Cl4 and a molecular weight of 207.91 g/mol. Its IUPAC name is 1,1,3,4-tetrachloro-3-methylbut-1-ene.

Molecular Properties

Compound Name1,1,3,4-tetrachloro-3-methylbut-1-ene
PubChem CID23270444
Molecular FormulaC5H6Cl4
Molecular Weight207.91 g/mol
Exact Mass205.92
IUPAC Name1,1,3,4-tetrachloro-3-methylbut-1-ene
SMILESCC(Cl)(C=C(Cl)Cl)CCl
InChIInChI=1S/C5H6Cl4/c1-5(9,3-6)2-4(7)8/h2H,3H2,1H3
InChIKeyNTQDSCYDQBVGCJ-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.91
LogP ≤ 53.54
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 1,1,3,4-tetrachloro-3-methylbut-1-ene?
The IUPAC name of 1,1,3,4-tetrachloro-3-methylbut-1-ene (CID 23270444) is 1,1,3,4-tetrachloro-3-methylbut-1-ene.
What is the SMILES notation for 1,1,3,4-tetrachloro-3-methylbut-1-ene?
The canonical SMILES for 1,1,3,4-tetrachloro-3-methylbut-1-ene is CC(Cl)(C=C(Cl)Cl)CCl.
What is the InChIKey of 1,1,3,4-tetrachloro-3-methylbut-1-ene?
The InChIKey is NTQDSCYDQBVGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl4/c1-5(9,3-6)2-4(7)8/h2H,3H2,1H3.
What are the key properties of 1,1,3,4-tetrachloro-3-methylbut-1-ene?
1,1,3,4-tetrachloro-3-methylbut-1-ene has a molecular weight of 207.91 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,4-tetrachloro-3-methylbut-1-ene is sourced from PubChem (CID 23270444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).