4,4,4-trichloro-2-methylbut-1-ene

C5H7Cl3 — CID 13227605

IUPAC4,4,4-trichloro-2-methylbut-1-ene
SMILESC=C(C)CC(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3/c1-4(2)3-5(6,7)8/h1,3H2,2H3
InChIKeyGECCKTLWVYZLGR-UHFFFAOYSA-N
MW173.47 g/mol
LogP3.32
Rot. Bonds1

About 4,4,4-trichloro-2-methylbut-1-ene

4,4,4-trichloro-2-methylbut-1-ene (PubChem CID 13227605) has the molecular formula C5H7Cl3 and a molecular weight of 173.47 g/mol. Its IUPAC name is 4,4,4-trichloro-2-methylbut-1-ene.

Molecular Properties

Compound Name4,4,4-trichloro-2-methylbut-1-ene
PubChem CID13227605
Molecular FormulaC5H7Cl3
Molecular Weight173.47 g/mol
Exact Mass171.96
IUPAC Name4,4,4-trichloro-2-methylbut-1-ene
SMILESC=C(C)CC(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3/c1-4(2)3-5(6,7)8/h1,3H2,2H3
InChIKeyGECCKTLWVYZLGR-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-2-methylbut-1-ene?
The IUPAC name of 4,4,4-trichloro-2-methylbut-1-ene (CID 13227605) is 4,4,4-trichloro-2-methylbut-1-ene.
What is the SMILES notation for 4,4,4-trichloro-2-methylbut-1-ene?
The canonical SMILES for 4,4,4-trichloro-2-methylbut-1-ene is C=C(C)CC(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-2-methylbut-1-ene?
The InChIKey is GECCKTLWVYZLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3/c1-4(2)3-5(6,7)8/h1,3H2,2H3.
What are the key properties of 4,4,4-trichloro-2-methylbut-1-ene?
4,4,4-trichloro-2-methylbut-1-ene has a molecular weight of 173.47 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-2-methylbut-1-ene is sourced from PubChem (CID 13227605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).